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

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steviol

MNXM82766 is deprecated and here replaced by MNXM740647
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM740647
reference	chebi:145011
formula	C₂₀H₂₉O₃
global charge	-1
mol weight	317.449
InChIKey	QFVOYBUQQBFCRH-VQSWZGCSSA-M
InChI	InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,17+,18+,19+,20-/m0/s1
SMILES	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O)C3

MNX internals

InChI (mnx)	InChI=1/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1
SMILES (mnx)	[CH2:1]=[C:13]1[CH2:11][C@@:19]23[CH2:9][CH2:5][C@H:14]4[C@@:17]([CH3:2])([CH2:7][CH2:4][CH2:8][C@@:18]4([CH3:3])[C:16](=[O:21])[OH:22])[C@@H:15]2[CH2:6][CH2:10][C@:20]1([OH:23])[CH2:12]3

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:145011 chebi:145011 QFVOYBUQQBFCRH-VQSWZGCSSA-M	steviol 13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oate steviol(1-)
seed.compound:cpd31819 seedM:cpd31819 QFVOYBUQQBFCRH-VQSWZGCSSA-M	(14alpha)-13-hydroxykaur-16-en-18-oic-acid hydroxydehydrostevic acid kaur-16-en-18-oic acid steviol
seed.compound:cpd21445 seedM:cpd21445 QFVOYBUQQBFCRH-VQSWZGCSSA-M	Steviol
kegg.compound:C20212 keggC:C20212 QFVOYBUQQBFCRH-VQSWZGCSSA-N	Steviol 13-Hydroxykaur-16-en-18-oic acid
lipidmaps:LMPR01040120 lipidmapsM:LMPR01040120 QFVOYBUQQBFCRH-VQSWZGCSSA-N	Steviol Kaur-16-en-18-oic acid
CHEBI:145024 chebi:145024 QFVOYBUQQBFCRH-VQSWZGCSSA-N	steviol (-)-steviol (14-alpha)-13-hydroxykaur-16-en-18-oic acid 13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid hydroxydehydrostevic acid
metacyc.compound:CPD-14501 metacycM:CPD-14501 QFVOYBUQQBFCRH-VQSWZGCSSA-M	steviol (14alpha)-13-hydroxykaur-16-en-18-oic-acid hydroxydehydrostevic acid kaur-16-en-18-oic acid
keggC:M_C20212 seedM:M_cpd21445 seedM:M_cpd31819	secondary/obsolete/fantasy identifier