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

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petiveriin

	Properties	Image
MNX_ID	MNXM20399
reference	metacycM:CPD-12486
formula	C₁₀H₁₃NO₃S
global charge	0
mol weight	227.285
InChIKey	OBQBHBOGTLPNJM-HJULIUOESA-N
InChI	InChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1
SMILES	[NH3+][C@@H](CS(=O)CC1=CC=CC=C1)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:8]([CH2:6][S:15]([CH2:7][C@@H:9]([C:10](=[O:12])[OH:13])[NH2:11])=[O:14])[CH:5]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-12486 metacycM:CPD-12486 OBQBHBOGTLPNJM-HJULIUOESA-N	petiveriin S-benzyl-L-cysteine sulfoxide
seed.compound:cpd23444 seedM:cpd23444 OBQBHBOGTLPNJM-HJULIUOESA-N	S-benzyl-L-cysteine sulfoxide petiveriin
seedM:M_cpd23444	secondary/obsolete/fantasy identifier