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

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glyceollin II

MNXM4895 is deprecated and here replaced by MNXM737140
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM737140
reference	chebi:52127
formula	C₂₀H₁₈O₅
global charge	0
mol weight	338.359
InChIKey	DDJVLBCETGUEBO-AZUAARDMSA-N
InChI	InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
SMILES	CC1(C)C=CC2=CC3=C(C=C2O1)OC[C@@]1(O)C2=C(C=C(O)C=C2)O[C@@H]31

MNX internals

InChI (mnx)	InChI=1/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
SMILES (mnx)	[CH3:1][C:19]1([CH3:2])[CH:6]=[CH:5][C:11]2=[C:15]([CH:9]=[C:16]3[C:13](=[CH:7]2)[C@H:18]2[C@@:20]([OH:22])([CH2:10][O:23]3)[C:14]3=[C:17]([CH:8]=[C:12]([OH:21])[CH:3]=[CH:4]3)[O:24]2)[O:25]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:52127 chebi:52127 DDJVLBCETGUEBO-AZUAARDMSA-N	glyceollin II (-)-Glyceollin II (-)-glyceollin II (7S,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol
kegg.compound:C10422 keggC:C10422 lipidmaps:LMPK12070124 lipidmapsM:LMPK12070124 DDJVLBCETGUEBO-AZUAARDMSA-N	(-)-Glyceollin II
seed.compound:cpd07311 seedM:cpd07311 DDJVLBCETGUEBO-AZUAARDMSA-N	(-)-Glyceollin II glyceollin II
metacyc.compound:CPD-4406 metacycM:CPD-4406 DDJVLBCETGUEBO-AZUAARDMSA-N	glyceollin II
chebi:52085 chebi:91 keggC:M_C10422 seedM:M_cpd07311	secondary/obsolete/fantasy identifier