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

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Vittatine

	Properties	Image
MNX_ID	MNXM89014
reference	keggC:C12193
formula	C₁₆H₁₇NO₃
global charge	0
mol weight	271.316
InChIKey	RPAORVSEYNOMBR-RLCCDNCMSA-N
InChI	InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1
SMILES	O[C@@H]1C=C[C@]23CCN(CC4=C2C=C2OCOC2=C4)[C@H]3C1

MNX internals

InChI (mnx)	InChI=1/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][C@:16]23[CH2:3][CH2:4][N:17]([CH2:8][C:10]4=[CH:5][C:13]5=[C:14]([CH:7]=[C:12]42)[O:20][CH2:9][O:19]5)[C@H:15]3[CH2:6][C@@H:11]1[OH:18]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
kegg.compound:C12193 keggC:C12193 RPAORVSEYNOMBR-RLCCDNCMSA-N	Vittatine (3beta,5alpha,13beta,19alpha)-1,2-Didehydro-crinan-3-ol
seed.compound:cpd08973 seedM:cpd08973 RPAORVSEYNOMBR-RLCCDNCMSA-O	Vittatine (3beta,5alpha,13beta,19alpha)-1,2-Didehydro-crinan-3-ol vittatine
metacyc.compound:CPD-19428 metacycM:CPD-19428 RPAORVSEYNOMBR-RLCCDNCMSA-N	vittatine
keggC:M_C12193 seedM:M_cpd08973	secondary/obsolete/fantasy identifier