MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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valsartan

	Properties	Image
MNX_ID	MNXM1137727
reference	chebi:9927
formula	C₂₄H₂₉N₅O₃
global charge	0
mol weight	435.528
InChIKey	ACWBQPMHZXGDFX-QFIPXVFZSA-N
InChI	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
SMILES	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2)C=C1)[C@H](C(=O)O)C(C)C

MNX internals

InChI (mnx)	InChI=1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
SMILES (mnx)	[CH3:1][CH2:4][CH2:5][CH2:10][C:21]([N:29]([CH2:15][C:17]1=[CH:12][CH:14]=[C:18]([C:19]2=[CH:8][CH:6]=[CH:7][CH:9]=[C:20]2[C:23]2=[N:25][NH:27][N:28]=[N:26]2)[CH:13]=[CH:11]1)[C@@H:22]([CH:16]([CH3:2])[CH3:3])[C:24](=[O:31])[OH:32])=[O:30]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9615299 reactomeM:R-ALL-9615299 CHEBI:9927 chebi:9927 ACWBQPMHZXGDFX-QFIPXVFZSA-N	valsartan (S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine Diovan N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine
kegg.drug:D00400 keggD:D00400 ACWBQPMHZXGDFX-QFIPXVFZSA-N	Valsartan (JP18/USP/INN) Diovan (TN)
hmdb:HMDB0014323 ACWBQPMHZXGDFX-QFIPXVFZSA-N	Valsartan (2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid (S)-N-Valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine Diovan Kalpress Miten N-(p-(O-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine N-Valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)valine Nisis Provas Tareg Vals valsartan
envipath:...8b1caf079ccc envipathM:...8b1caf079ccc ACWBQPMHZXGDFX-QFIPXVFZSA-N	compound 0059644
hmdb:HMDB14323 keggD:M_D00400	secondary/obsolete/fantasy identifier