Molecule

2-Aminoethanesulfonic acid

AlkaPlorer ID: AK006558

Synonym: Taurine, Aminoethylsulfonic acid, Ethylaminesulfonic acid, FEMA 3813

IUPAC Name: 2-aminoethanesulfonate

Structure

SMILES: NCCS(=O)(=O)[O-]

InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1

InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-M

Reference

Eudesmanolides from Artemisia herba-alba

PubChem CID: 5460761

CAS: 107-35-7

LOTUS: LTS0101689

SuperNatural Ⅲ: SN0435416

NPASS: NPC324925

COCONUT: CNP0178735

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Caulerpa racemosa	Caulerpa	Caulerpaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota
Riftia pachyptila	Riftia	Siboglinidae	Sabellida	Polychaeta	Annelida	Metazoa	Eukaryota
None	Chlorodesmis	Halimedaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
None	Codium	Codiaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota
None	Caulerpa	Caulerpaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 124.14099999999998

TPSA？: 83.22

MolLogP？: -1.5096999999999996

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	786-0	GI50	100000.0	nM	None
Homo sapiens	A549	GI50	100000.0	nM	None
Homo sapiens	ACHN	GI50	100000.0	nM	None
Homo sapiens	Ataxin-2	Potency	39810.7	nM	None
Homo sapiens	Beta-glucocerebrosidase	Potency	35481.3	nM	None
Homo sapiens	Bloom syndrome protein	Potency	12.6	nM	None
Homo sapiens	CAKI-1	GI50	100000.0	nM	None
Homo sapiens	CCRF-CEM	GI50	100000.0	nM	None
Homo sapiens	Cerebroside-sulfatase	Potency	10.7	nM	None
Homo sapiens	COLO 205	GI50	100000.0	nM	None
Homo sapiens	Cytochrome P450 1A2	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	Potency	39810.7	nM	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	7079.5	nM	None
Homo sapiens	DNA polymerase kappa	Potency	891.3	nM	None
Homo sapiens	DU-145	GI50	100000.0	nM	None
Homo sapiens	EKVX	GI50	100000.0	nM	None
Homo sapiens	Galactocerebrosidase	Potency	562.3	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	100000.0	nM	None
Homo sapiens	Histone deacetylase 6	Inhibition	-1.72	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-0.93	%	10.6019/CHEMBL4808148
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	39810.7	nM	None
Homo sapiens	HL-60	GI50	100000.0	nM	None
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	Isocitrate dehydrogenase [NADP] cytoplasmic	Potency	20596.2	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	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	100000.0	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	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	Nuclear factor erythroid 2-related factor 2	Potency	10590.9	nM	None
Homo sapiens	OVCAR-3	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	Peroxisome proliferator-activated receptor delta	Potency	44668.4	nM	None
Homo sapiens	Prelamin-A/C	Potency	22387.2	nM	None
Homo sapiens	Proton-coupled amino acid transporter 1	Ki	7800000.0	nM	10.1016/j.bmc.2011.08.058
Homo sapiens	Proton-coupled amino acid transporter 1	pKi	-0.89	mM	10.1016/j.bmc.2011.08.058
Homo sapiens	Regulator of G-protein signaling 4	Potency	106.2	nM	None
Homo sapiens	Regulator of G-protein signaling 4	Potency	266.8	nM	None
Homo sapiens	RPMI-8226	GI50	100000.0	nM	None
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	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	100000.0	nM	None
Homo sapiens	SNB-19	GI50	100000.0	nM	None
Homo sapiens	SNB-75	GI50	100000.0	nM	None
Homo sapiens	Sodium- and chloride-dependent taurine transporter	EC50	10000.0	nM	10.5281/zenodo.7360560
Homo sapiens	SR	GI50	100000.0	nM	None
Homo sapiens	SW-620	GI50	100000.0	nM	None
Homo sapiens	T47D	GI50	100000.0	nM	None
Homo sapiens	TK-10	GI50	100000.0	nM	None
Homo sapiens	U-251	GI50	100000.0	nM	None
Homo sapiens	UACC-257	GI50	100000.0	nM	None
Homo sapiens	UO-31	GI50	100000.0	nM	None
Leishmania donovani	Leishmania donovani	IC50	30.0	ug.mL-1	10.1016/j.bmc.2007.07.032
Mus musculus	P388	T/C	123.0	None	10.1021/np040107q
Mus musculus	P388	T/C	123.0	None	10.1021/np9604386
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	100.0	ug.mL-1	10.1016/j.ejmech.2014.10.026
Plasmodium falciparum	Enoyl-acyl-carrier protein reductase	IC50	100.0	ug.mL-1	10.1016/j.bmc.2007.07.032
Plasmodium falciparum	Plasmodium falciparum	IC50	50.0	ug.mL-1	10.1016/j.bmc.2007.07.032
Plasmodium falciparum	Plasmodium falciparum	Potency	4256.2	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	19011.5	nM	None
Rattus norvegicus	L6	IC50	90.0	ug.mL-1	10.1016/j.bmc.2007.07.032
Rattus norvegicus	Nuclear receptor subfamily 1 group I member 2	Potency	25118.9	nM	None
Saccharomyces cerevisiae	General amino-acid permease GAP1	Inhibition	15.0	%	10.1038/nchembio.132
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	3.739	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Hit score	0.2637	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	-0.03	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	1.2	%	10.21203/rs.3.rs-23951/v1
Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	83.4	ug.mL-1	10.1016/j.bmc.2007.07.032
Trypanosoma cruzi	Cruzipain	Potency	39810.7	nM	None
Trypanosoma cruzi	Trypanosoma cruzi	IC50	30.0	ug.mL-1	10.1016/j.bmc.2007.07.032
None	NON-PROTEIN TARGET	Potency	1.1	nM	None
None	NON-PROTEIN TARGET	Potency	1332.4	nM	None
None	Unchecked	Ac50	0.631	uM	None
None	Unchecked	Ac50	8.913	uM	None
None	Unchecked	AC50	631.0	nM	None
None	Unchecked	AC50	8912.5	nM	None
None	Unchecked	Inhibition	nan	%	10.1038/nchembio873
None	Unchecked	Potency	6309.6	nM	None

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000084	C(=O)CC[C@H](NC(=O)c1ccc(N2C[C@H]3CNc4nc(N)[nH]c(=O)c4N3C2)cc1)C(=O)O.OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)(O)O.NCCS(=O)(=O)O>>OP(=O)(O)OC[C@H]1O[C@@H](n2cc(NCCCS(=O)(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)(O)O*	RXN-16822
AKRT000831	OP(=O)(O)OC[C@H]1O[C@@H](n2cc(NCCCS(=O)(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)(O)O>>NCCS(=O)(=O)O	MNXR186263
AKRT001959	C=O.NCCS(=O)(=O)O>>CN.O=CCS(=O)(=O)O	None
AKRT001960	C=O.NCCS(=O)(=O)O>>O=CCS(=O)(=O)O	enzymemap_42887
AKRT002095	CC(=O)C(=O)O.NCCS(=O)(=O)O>>C[C@@H](NCCS(=O)(=O)O)C(=O)O	TAUROPINE-DEHYDROGENASE-RXN
AKRT002096	CC(=O)C(=O)O.NCCS(=O)(=O)O>>C[C@H](N)C(=O)O.O=CCS(=O)(=O)O	None
AKRT002097	CC(=O)C(=O)O.NCCS(=O)(=O)O>>C[C@H](NCCS(=O)(=O)O)C(=O)O	enzymemap_22981
AKRT002475	CC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	63152
AKRT004641	CC(=O)[CoA].NCCS(=O)(=O)O>>CC(=O)NCCS(=O)(=O)O	50092
AKRT004849	CC(C)(CO)C(O)C(O)=NCCS(=O)(=O)O>>NCCS(=O)(=O)O	MNXR133456
AKRT006456	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	enzymemap_77040
AKRT006459	CC(CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	enzymemap_77040
AKRT007057	CC=O.NCCS(=O)(=O)O>>CCN.O=CCS(=O)(=O)O	None
AKRT007093	CCC(=O)C(=O)O.NCCS(=O)(=O)O>>CCC(N)C(=O)O.O=CCS(=O)(=O)O	None
AKRT007341	CCC=O.NCCS(=O)(=O)O>>CCCN.O=CCS(=O)(=O)O	None
AKRT007498	CCCC=O.NCCS(=O)(=O)O>>CCCCN.O=CCS(=O)(=O)O	None
AKRT007575	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	64220
AKRT007863	CCCCC=O.NCCS(=O)(=O)O>>CCCCCN.O=CCS(=O)(=O)O	None
AKRT008007	CCCCCC=O.NCCS(=O)(=O)O>>CCCCCCN.O=CCS(=O)(=O)O	None
AKRT008166	CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	63148
AKRT008406	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	63160
AKRT008601	CCCCCCCCCCCC(=O)[CoA].NCCS(=O)(=O)O>>CCCCCCCCCCCC(=O)NCCS(=O)(=O)O	50100
AKRT008881	CCCCCCCCCCCCCC(=O)[CoA].NCCS(=O)(=O)O>>CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	50104
AKRT009068	CCCCCCCCCCCCCCCC(=O)[CoA].NCCS(=O)(=O)O>>CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	50108
AKRT009165	CCCCCCCCCCCCCCCCCC(=O)[CoA].NCCS(=O)(=O)O>>CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	50112
AKRT009189	CCCCCCCCCCCCCCCCCCCC(=O)[CoA].NCCS(=O)(=O)O>>CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	50116
AKRT009194	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	63156
AKRT009206	CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	63164
AKRT009209	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	63140
AKRT009222	CCCCCCCCCCCCCCCCCCCCCCCC(=O)[CoA].NCCS(=O)(=O)O>>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	50120
AKRT012691	C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77046
AKRT012815	C[C@@H](NCCS(=O)(=O)O)C(=O)O>>NCCS(=O)(=O)O	enzymemap_22981
AKRT013261	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2C3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>NCCS(=O)(=O)O	R02797
AKRT013262	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77044
AKRT013264	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77056
AKRT013265	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77042
AKRT013266	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77058
AKRT013269	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	MNXR162470
AKRT013273	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C>>NCCS(=O)(=O)O	47556
AKRT013274	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C>>C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.NCCS(=O)(=O)O	None
AKRT013276	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77828
AKRT013277	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77054
AKRT013280	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	RXN-21345
AKRT013281	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77832
AKRT013283	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C>>C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.NCCS(=O)(=O)O	None
AKRT013285	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C>>C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.NCCS(=O)(=O)O	None
AKRT013287	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>NCCS(=O)(=O)O	enzymemap_77830
AKRT013293	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>NCCS(=O)(=O)O	CHENODEOXYCHOLOYLTAURINE-HYDROLASE-RXN
AKRT013294	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O>>NCCS(=O)(=O)O	enzymemap_77018
AKRT013295	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O>>NCCS(=O)(=O)O	enzymemap_77052
AKRT013303	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>NCCS(=O)(=O)O	RXN-17385
AKRT013330	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	47108
AKRT013336	C[C@H](CCC(=O)[32S])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	None
AKRT013338	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	enzymemap_31614
AKRT013339	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.NCCS(=O)(=O)O>>C[C@H](CCCNCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	MNXR130787
AKRT013341	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	MNXR103561
AKRT013343	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	enzymemap_31611
AKRT013346	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	MNXR153083
AKRT013347	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	RXN-9852
AKRT013348	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O	RXN-21376
AKRT013351	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2C3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	R03720
AKRT013352	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.NCCS(=O)(=O)O>>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	RXN-9800
AKRT013354	C[C@H](CCCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>NCCS(=O)(=O)O	enzymemap_77050
AKRT013355	C[C@H](CCCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>NCCS(=O)(=O)O	enzymemap_77029
AKRT013892	C[C@H](NCCS(=O)(=O)O)C(=O)O>>NCCS(=O)(=O)O	enzymemap_22981
AKRT016037	N=C(N)NCCC[C@H](N)C(=O)O.NCCS(=O)(=O)O>>N=C(N)NCCS(=O)(=O)O	R01686
AKRT016236	N=C(N)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	enzymemap_79035
AKRT017093	NC(=O)NCCS(=O)(=O)O>>NCCS(=O)(=O)O	enzymemap_77688
AKRT017798	NCC=O>>NCCS(=O)(=O)O	MNXR192428
AKRT018321	NCCS(=O)(=O)O.N=C(N)NCCC[C@H](N)C(=O)O>>N=C(N)NCCS(=O)(=O)O	enzymemap_28154
AKRT018322	NCCS(=O)(=O)O.NC(=O)CC[C@H](N)C(=O)O>>N[C@@H](CCC(=O)NCCS(=O)(=O)O)C(=O)O	enzymemap_32872
AKRT018323	NCCS(=O)(=O)O.N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O>>N[C@@H](CCC(=O)NCCS(=O)(=O)O)C(=O)O	enzymemap_32805
AKRT018324	NCCS(=O)(=O)O.O=C(O)CCC(=O)C(=O)O>>NCC=O.O=C(O)CCC(=O)O.O=C=O	None
AKRT018325	NCCS(=O)(=O)O.O=C(O)CCC(=O)C(=O)O>>N[C@@H](CCC(=O)O)C(=O)O.O=CCS(=O)(=O)O	None
AKRT018326	NCCS(=O)(=O)O.O=CC(=O)O>>NCC(=O)O.O=CCS(=O)(=O)O	None
AKRT018327	NCCS(=O)(=O)O>>CCN	enzymemap_42884
AKRT018328	NCCS(=O)(=O)O>>CN	enzymemap_42887
AKRT018329	NCCS(=O)(=O)O>>NCC=O	RXN0-299
AKRT018330	NCCS(=O)(=O)O>>NCCS(=O)O	MNXR100764
AKRT018331	NCCS(=O)(=O)O>>O=CCS(=O)(=O)O	TAURINE-DEHYDROGENASE-RXN
AKRT018332	NCCS(=O)O>>NCCS(=O)(=O)O	HYPOTAURINE-DEHYDROGENASE-RXN
AKRT019557	N[C@@H](CS(=O)(=O)O)C(=O)O>>NCCS(=O)(=O)O	CYSTAUR-RXN
AKRT023685	O=CCS(=O)(=O)O>>NCCS(=O)(=O)O	R05652