Molecule

4-Aminobenzoic acid

AlkaPlorer ID: AK002085

Synonym: Vitamin H', Aminobenzoic acid, Amben, PABA

IUPAC Name: 4-aminobenzoate

Structure

SMILES: NC1=CC=C(C(=O)[O-])C=C1

InChI: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1

InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-M

Reference

Alkaloids and Aromatics of Cyathobasis fruticulosa (Bunge) Aellen

PubChem CID: 4876

CAS: 150-13-0

LOTUS: LTS0022697

SuperNatural Ⅲ: SN0009160

NPASS: NPC320679

COCONUT: CNP0152805

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Saccharomyces cerevisiae	Saccharomyces	Saccharomycetaceae	Saccharomycetales	Saccharomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 136.13

TPSA？: 66.15

MolLogP？: -0.3677000000000001

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Agaricus bisporus	Tyrosinase	IC50	3800.0	nM	10.1016/j.bmc.2016.07.060
Bacillus anthracis	Dihydropteroate synthase	Kd	5620.0	nM	10.1021/jm900861d
Bacillus spizizenii	Bacillus spizizenii	MIC	nan	None	10.1016/j.ejmech.2019.01.062
Escherichia coli	Escherichia coli	Concentration	10.0	nM	10.1016/s0960-894x(02)00198-1
Escherichia coli	Escherichia coli	MIC	nan	None	10.1016/j.ejmech.2019.01.062
Hepatitis C virus	NS3	Kd	40000.0	nM	10.1021/jm0305117
Homo sapiens	786-0	GI50	100000.0	nM	None
Homo sapiens	A549	GI50	100000.0	nM	None
Homo sapiens	Acetylcholinesterase	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	ACHN	GI50	100000.0	nM	None
Homo sapiens	Adenosine A3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-1a adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2a adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Androgen Receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Androgen Receptor	Potency	28183.8	nM	None
Homo sapiens	Androgen Receptor	Potency	44668.4	nM	None
Homo sapiens	CAKI-1	GI50	100000.0	nM	None
Homo sapiens	CCRF-CEM	GI50	100000.0	nM	None
Homo sapiens	Chromobox protein homolog 1	Potency	2818.4	nM	None
Homo sapiens	COLO 205	GI50	100000.0	nM	None
Homo sapiens	Cyclooxygenase-1	AC50	2180.8	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cyclooxygenase-1	AC50	4692.1	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cytochrome P450 1A1	Activity	100.0	%	10.1016/j.bmcl.2016.05.064
Homo sapiens	Cytochrome P450 1A1	IC50	nan	None	10.1016/j.bmcl.2016.05.064
Homo sapiens	Cytochrome P450 1B1	Activity	75.0	%	10.1016/j.bmcl.2016.05.064
Homo sapiens	Cytochrome P450 1B1	IC50	120000.0	nM	10.1016/j.bmcl.2016.05.064
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	316.2	nM	None
Homo sapiens	Dopamine D1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	DU-145	GI50	100000.0	nM	None
Homo sapiens	EKVX	GI50	100000.0	nM	None
Homo sapiens	Estrogen receptor alpha	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Gamma-amino-N-butyrate transaminase	IC50	1000000.0	nM	10.1016/j.bmcl.2005.10.040
Homo sapiens	Geminin	Potency	130.0	nM	None
Homo sapiens	HCC 2998	GI50	100000.0	nM	None
Homo sapiens	HCT-116	GI50	100000.0	nM	None
Homo sapiens	HCT-15	GI50	21086.28	nM	None
Homo sapiens	HERG	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histone deacetylase 6	Inhibition	-36.77	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-4.35	%	10.6019/CHEMBL4808148
Homo sapiens	HL-60	GI50	100000.0	nM	None
Homo sapiens	Homo sapiens	T1/2	0.01	hr	10.1021/jm00386a001
Homo sapiens	Homo sapiens	T1/2	100.0	hr	10.1021/jm00386a001
Homo sapiens	HOP-62	GI50	100000.0	nM	None
Homo sapiens	HOP-92	GI50	100000.0	nM	None
Homo sapiens	Hs-578T	GI50	100000.0	nM	None
Homo sapiens	HT-29	GI50	100000.0	nM	None
Homo sapiens	IGROV-1	GI50	100000.0	nM	None
Homo sapiens	K562	GI50	100000.0	nM	None
Homo sapiens	KM12	GI50	100000.0	nM	None
Homo sapiens	LOX IMVI	GI50	100000.0	nM	None
Homo sapiens	Lymphoblastoid cell	Potency	39810.7	nM	None
Homo sapiens	M14	GI50	100000.0	nM	None
Homo sapiens	Malme-3M	GI50	100000.0	nM	None
Homo sapiens	MCF7	GI50	100000.0	nM	None
Homo sapiens	MDA-MB-231	GI50	28119.01	nM	None
Homo sapiens	MDA-MB-435	GI50	100000.0	nM	None
Homo sapiens	MDA-N	GI50	100000.0	nM	None
Homo sapiens	MOLT-4	GI50	100000.0	nM	None
Homo sapiens	Monoamine oxidase A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Mu opioid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	NCI/ADR-RES	GI50	100000.0	nM	None
Homo sapiens	NCI-H226	GI50	100000.0	nM	None
Homo sapiens	NCI-H23	GI50	100000.0	nM	None
Homo sapiens	NCI-H322M	GI50	100000.0	nM	None
Homo sapiens	NCI-H460	GI50	100000.0	nM	None
Homo sapiens	NCI-H522	GI50	100000.0	nM	None
Homo sapiens	Norepinephrine transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	OVCAR-3	GI50	100000.0	nM	None
Homo sapiens	OVCAR-4	GI50	100000.0	nM	None
Homo sapiens	OVCAR-5	GI50	100000.0	nM	None
Homo sapiens	OVCAR-8	GI50	100000.0	nM	None
Homo sapiens	PC-3	GI50	100000.0	nM	None
Homo sapiens	Phosphodiesterase 3A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 4A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Progesterone receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	RPMI-8226	GI50	100000.0	nM	None
Homo sapiens	Serotonin 1a (5-HT1a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2b (5-HT2b) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	SF-268	GI50	100000.0	nM	None
Homo sapiens	SF-295	GI50	100000.0	nM	None
Homo sapiens	SF-539	GI50	100000.0	nM	None
Homo sapiens	Sialidase 3	Inhibition	0.0	%	10.1021/jm970479e
Homo sapiens	SK-MEL-2	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-28	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-5	GI50	100000.0	nM	None
Homo sapiens	SN12C	GI50	28707.81	nM	None
Homo sapiens	SNB-19	GI50	100000.0	nM	None
Homo sapiens	SNB-75	GI50	100000.0	nM	None
Homo sapiens	Solute carrier organic anion transporter family member 1B1	Inhibition	85.02	%	10.1124/mol.112.084152
Homo sapiens	Solute carrier organic anion transporter family member 1B3	Inhibition	88.18	%	10.1124/mol.112.084152
Homo sapiens	SR	GI50	100000.0	nM	None
Homo sapiens	Succinate semialdehyde dehydrogenase	IC50	1000000.0	nM	10.1016/j.bmcl.2005.10.040
Homo sapiens	SW-620	GI50	100000.0	nM	None
Homo sapiens	T47D	GI50	100000.0	nM	None
Homo sapiens	Thiopurine S-methyltransferase	IC50	2884031.5	nM	10.1021/jm00153a009
Homo sapiens	Thrombin	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Thromboxane A2 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Thyroid stimulating hormone receptor	Potency	125.9	nM	None
Homo sapiens	TK-10	GI50	100000.0	nM	None
Homo sapiens	Transcriptional regulator ERG	Potency	5623.4	nM	None
Homo sapiens	U-251	GI50	100000.0	nM	None
Homo sapiens	UACC-257	GI50	100000.0	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	100000.0	nM	None
Homo sapiens	UO-31	GI50	100000.0	nM	None
Homo sapiens	Vascular endothelial growth factor receptor 2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	nan	None	10.1016/j.ejmech.2019.01.062
Rattus norvegicus	Acetylcholinesterase	IC50	35.2	nM	10.1016/j.bmc.2011.05.027
Rattus norvegicus	GABA receptor alpha-1 subunit	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Rattus norvegicus	Log M	0.59	None	10.1021/jm00096a014
Rattus norvegicus	Rattus norvegicus	Log M	0.79	None	10.1021/jm00096a014
Rattus norvegicus	Rattus norvegicus	pLD50	8.7	None	10.1007/s00044-009-9162-3
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	19.59	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Hit score	0.2847	None	10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.1	%	10.6019/CHEMBL4495565
Staphylococcus aureus	Staphylococcus aureus	Activity	11.8	%	10.1128/aac.01293-08
Staphylococcus aureus	Staphylococcus aureus	Activity	nan	None	10.1128/aac.01293-08
Staphylococcus aureus	Staphylococcus aureus	Inhibition	8.6	%	10.1128/aac.01293-08
Staphylococcus aureus	Staphylococcus aureus	Inhibition	nan	%	10.1128/aac.01293-08
Staphylococcus aureus	Staphylococcus aureus	MIC	nan	None	10.1016/j.ejmech.2019.01.062
None	ADMET	Hammett constant	-0.66	None	10.1021/jm950589q
None	ADMET	IC50	2884031.5	nM	10.1021/jm00096a014
None	ADMET	Log 1/C	-1.67	None	10.1021/jm00096a014
None	ADMET	Log LD50	-1.54	None	10.1021/jm00096a014
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx900326k
None	NON-PROTEIN TARGET	Hepatotoxicity (acute)	0.0	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (animal toxicity known)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (benign tumour)	0.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (granulomatous hepatitis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (mechanism)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	1.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	35.0	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (time to onset)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Inhibition	nan	%	10.1016/j.ejmech.2015.04.026
None	No relevant target	LogD	0.76	None	10.1021/jm00096a014
None	No relevant target	LogP	-3.74	None	10.1021/jm00390a002
None	No relevant target	LogP	-2.48	None	10.1021/jm00390a002
None	No relevant target	LogP	-1.52	None	10.1021/jm00390a002
None	No relevant target	LogP	-1.46	None	10.1021/jm00390a002
None	No relevant target	LogP	0.83	None	10.1016/j.ejmech.2007.05.007
None	No relevant target	LogP	0.83	None	10.1021/jm00213a023
None	No relevant target	LogP	0.83	None	10.1021/jm00390a002
None	No relevant target	LogP	0.88	None	10.1021/jm00390a002
None	No relevant target	pKa	4.67	None	10.1021/jm00213a023
None	No relevant target	pKa	4.874	None	10.1007/s11095-013-1232-z
None	No relevant target	Rm	1.21	None	10.1021/jm00213a023
None	Unchecked	Ac50	5.623	uM	None
None	Unchecked	Ac50	14.13	uM	None
None	Unchecked	AC50	5623.4	nM	None
None	Unchecked	AC50	14125.4	nM	None
None	Unchecked	Activity	3.34	10'-10mol/min	10.1021/jm00213a023
None	Unchecked	Activity	33.0	%	10.1016/j.bmcl.2017.02.024
None	Unchecked	Hammett constant	-0.66	None	10.1021/jm00072a012
None	Unchecked	Hepatotoxicity (acute)	3.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (association with vascular disease)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (choleostasis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (chronic liver disease)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (cirrhosis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (comment)	nan	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (cytolytic)	2.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (malignant tumour)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (severe hepatitis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (steatosis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (successful reintroduction)	nan	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Ki	100000000.0	nM	10.1021/jm0609869
None	Unchecked	Km	1500.0	nM	10.1021/jm00367a001
None	Unchecked	MIC	800000.0	nM	10.1016/j.bmcl.2013.11.004

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000719	N[C@@H](Cc1ccc(O)cc1)C()=O>>Nc1ccc(C(=O)O)cc1	RXN-22468
AKRT001667	C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N)C(=O)O>>Nc1ccc(C(=O)O)cc1	ADCLY-RXN
AKRT002157	CC(=O)C(=O)O.Nc1ccc(C(=O)O)cc1>>C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O	MNXR136577
AKRT004346	CC(=O)Oc1ccc([N+](=O)[O-])cc1.Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1	enzymemap_31111
AKRT004361	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1	enzymemap_31274
AKRT004444	CC(=O)[32S].Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1	None
AKRT004734	CC(=O)[CoA].Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1	enzymemap_28549
AKRT005002	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.Nc1ccc(C(=O)O)cc1>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1N	RXN-14291
AKRT009453	CCCCO.Nc1ccc(C(=O)O)cc1>>CCCCOC(=O)c1ccc(N)cc1	MNXR130866
AKRT009457	CCCCOC(=O)c1ccc(N)cc1>>CCCCO.Nc1ccc(C(=O)O)cc1	None
AKRT009458	CCCCOC(=O)c1ccc(N)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_51466
AKRT009544	CCCOC(=O)c1ccc(N)cc1>>CCCO.Nc1ccc(C(=O)O)cc1	None
AKRT009545	CCCOC(=O)c1ccc(N)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_51468
AKRT009616	CCN(CC)CCOC(=O)c1ccc(N)cc1>>CCN(CC)CCO.Nc1ccc(C(=O)O)cc1	None
AKRT009617	CCN(CC)CCOC(=O)c1ccc(N)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_51206
AKRT009696	CCO.Nc1ccc(C(=O)O)cc1>>CCOC(=O)c1ccc(N)cc1	RXN-22181
AKRT009740	CCOC(=O)c1ccc(N)cc1>>CCO.Nc1ccc(C(=O)O)cc1	None
AKRT009741	CCOC(=O)c1ccc(N)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_51467
AKRT010956	CNc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_15543
AKRT011047	COC(=O)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)Nc3ccc(C(=O)O)cc3)SC[C@@H]21>>Nc1ccc(C(=O)O)cc1	enzymemap_76264
AKRT011150	COC(=O)c1ccc(N)cc1>>CO.Nc1ccc(C(=O)O)cc1	None
AKRT011151	COC(=O)c1ccc(N)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_51254
AKRT013884	C[C@H](NC(=O)c1ccc(N)cc1)C(=O)O>>Nc1ccc(C(=O)O)cc1	enzymemap_67863
AKRT014960	Cc1cc(O)c(N=Nc2ccc(C(=O)O)cc2)cc1C>>Nc1ccc(C(=O)O)cc1	enzymemap_24382
AKRT015417	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Nc1ccc(C(=O)O)cc1>>Cc1ncc(CNc2ccc(C(=O)O)cc2)c(N)n1	enzymemap_40278
AKRT015787	N#Cc1ccc(N)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_79443
AKRT017221	NC(=O)c1ccc(N)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_77374
AKRT019110	N[C@@H](CCC(=O)O)C(=O)O.Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	RXN-10884
AKRT020595	Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	RXN0-5040
AKRT020600	Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_67564
AKRT020601	Nc1ccc(C(=O)O)c(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1>>Nc1ccc(C(=O)O)cc1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	None
AKRT020602	Nc1ccc(C(=O)O)c(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1>>Nc1ccc(C(=O)O)cc1	enzymemap_76253
AKRT020608	Nc1ccc(C(=O)O)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2	enzymemap_40075
AKRT020609	Nc1ccc(C(=O)O)cc1.Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2	R03066
AKRT020610	Nc1ccc(C(=O)O)cc1.Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2	MNXR155814
AKRT020611	Nc1ccc(C(=O)O)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ccc(C(=O)[32S])cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	None
AKRT020612	Nc1ccc(C(=O)O)cc1.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O>>Nc1ccc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1	RXN-22578
AKRT020613	Nc1ccc(C(=O)O)cc1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Nc1ccc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	RXN-6142
AKRT020614	Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1O	enzymemap_15554
AKRT020615	Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)[CoA])cc1	RXN-12161
AKRT020616	Nc1ccc(C(=O)O)cc1>>Nc1ccc(O)cc1	4-AMINOBENZOATE-1-MONOOXYGENASE-RXN
AKRT020617	Nc1ccc(C(=O)O)cc1>>Nc1ccccc1	AMINOBENZOATE-DECARBOXYLASE-RXN
AKRT020618	Nc1ccc(C(=O)O)cc1>>O=C(O)c1ccc(NO)cc1	MNXR176313
AKRT020619	Nc1ccc(C(=O)O)cc1>>O=C(O)c1ccc(O)c(O)c1	R05280
AKRT020620	Nc1ccc(C(=O)O)cc1>>O=C(O)c1ccc([N+](=O)O)cc1	RXN-20202
AKRT020621	Nc1ccc(C(=O)O)cc1>>O=C1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	MNXR175744
AKRT020622	Nc1ccc(C(=O)O)cc1>>O=C=O	enzymemap_12290
AKRT020642	Nc1ccc(O)cc1.O=C=O>>Nc1ccc(C(=O)O)cc1	enzymemap_12306
AKRT021165	Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2>>Nc1ccc(C(=O)O)cc1	MNXR155813
AKRT021173	Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2.Nc1ccc(C(=O)O)cc1>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2	enzymemap_40075
AKRT022350	O=C(CCCCC1SCC2NC(=O)NC21)Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_76261
AKRT022352	O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_76263
AKRT022354	O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	None
AKRT022359	O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_76253
AKRT022455	O=C(Cc1ccccc1)Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_76158
AKRT022777	O=C(O)CCCC(=O)Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_78210
AKRT023308	O=C(O)c1ccc(/N=N/c2c(O)ccc3cc(OS(=O)(=O)O)ccc23)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_24402
AKRT023309	O=C(O)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1>>Nc1ccc(C(=O)O)cc1	R05277
AKRT023314	O=C(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_24402
AKRT023315	O=C(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_24378
AKRT023316	O=C(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1>>Nc1ccc(C(=O)O)cc1	enzymemap_24380
AKRT024936	[CoA].Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)[CoA])cc1	enzymemap_89594