Molecule

Betanmn

AlkaPlorer ID: AK320418

Synonym: None

IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Structure

SMILES: N=C(O)C1=C[N+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)=CC=C1

InChI: InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1

InChIKey: DAYLJWODMCOQEW-TURQNECASA-N

Reference

PubChem CID: 14180

CAS: 1094-61-7

LOTUS: LTS0257073

NPASS: NPC319457

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 334.22099999999995

TPSA？: 167.24

MolLogP？: -2.0460299999999982

Number of H-Donors: 5

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bos taurus	Glutamate dehydrogenase	Ki	10000000.0	nM	10.1021/jm00166a007
Equus caballus	Alcohol dehydrogenase	Ki	10000000.0	nM	10.1021/jm00166a007
Escherichia coli K-12	Ketopantoate reductase	Inhibition	0.0	%	10.1021/jm060490r
Homo sapiens	Glyceraldehyde-3-phosphate dehydrogenase liver	IC50	500000.0	nM	10.1016/s0960-894x(00)00608-9
Sus scrofa	L-lactate dehydrogenase B chain	Ki	nan	nM	10.1021/jm00166a007
Sus scrofa	Malate dehydrogenase cytoplasmic	Ki	nan	nM	10.1021/jm00166a007

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000647	N[C@@H](CCCCNP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C()=O.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	MNXR184302
AKRT000904	OP(=O)(O)O[C@H]1[C@@H](O)[C@H]()O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@H](O)[C@@H]2O)O[C@H]1n1cnc2c(N)ncnc21>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	RXN0-7346
AKRT011353	CO[C@H]1[C@@H](O)[C@H](C)O[C@@H]1COP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@H](O)[C@@H]2O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	60876
AKRT017226	NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	RIBOSYLNICOTINAMIDE-KINASE-RXN
AKRT017235	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1>>N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H]([n+]5cccc(C(N)=O)c5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1	enzymemap_48378
AKRT017236	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	enzymemap_48386
AKRT017237	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	enzymemap_48378
AKRT017238	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	MNXR184789
AKRT017239	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	enzymemap_48392
AKRT017240	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	None
AKRT017241	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	2.7.7.1-RXN
AKRT017242	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](O)[C@H]2O)c1	enzymemap_48387
AKRT017243	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	MNXR130407
AKRT017244	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	RXN-5841
AKRT017245	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1	enzymemap_43861
AKRT017246	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1	NMNNUCLEOSID-RXN
AKRT017247	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	None
AKRT017248	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	NMNAMIDOHYDRO-RXN
AKRT017249	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O	NMNNUCLEOSID-RXN
AKRT017250	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	enzymemap_64264
AKRT017251	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	R01271
AKRT017263	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	NADPYROPHOSPHAT-RXN
AKRT017290	NC(=O)c1cccnc1.O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	MNXR145786
AKRT017291	NC(=O)c1cccnc1.O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	MNXR179382
AKRT017292	NC(=O)c1cccnc1.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	2.4.2.12-RXN
AKRT017294	NC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	MNXR136633
AKRT023330	O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	MNXR159805
AKRT023337	O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	enzymemap_90240