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

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

Feedback

(6aS,11aS)-3,6a,9-trihydroxypterocarpan

	Properties	Image
MNX_ID	MNXM1299
reference	chebi:15649
formula	C₁₅H₁₂O₅
global charge	0
mol weight	272.256
InChIKey	QMXOFBXZEKTJIK-LSDHHAIUSA-N
InChI	InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
SMILES	Oc1ccc2c(c1)OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21

MNX internals

InChI (mnx)	InChI=1/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
SMILES (mnx)	[cH:1]1[c:4]2[c:5]([cH:3][cH:2][c:7]1[CH3:8])[O:17]1[C@@:15]([OH:16])([CH2:6][CH2:9]2)[C:11]2=[C:10]([CH:13]=[O:19]([OH:20])[CH:14]=[CH:12]2)[O:18]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:15649 chebi:15649 QMXOFBXZEKTJIK-LSDHHAIUSA-N	(6aS,11aS)-3,6a,9-trihydroxypterocarpan (-)-Glycinol (6aS,11aS)-3,6a,9-Trihydroxypterocarpan (6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol (6aS-cis)-6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol (6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan 3,6,9-Trihydroxypterocarpan 3,6,9-trihydroxypterocarpan 6H-Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol Glycinol
seed.compound:cpd00927 seedM:cpd00927 QMXOFBXZEKTJIK-LSDHHAIUSA-N	(-)-Glycinol (-)-glycinol (6aS,11aS)-3,6a,9-Trihydroxypterocarpan (6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan 3,6,9-Trihydroxypterocarpan 3,6,9-trihydroxypterocarpan
lipidmaps:LMPK12070128 lipidmapsM:LMPK12070128 QMXOFBXZEKTJIK-LSDHHAIUSA-N	(-)-Glycinol 3,6a,9-Trihydroxypterocarpan
metacyc.compound:6AS11AS-36A9-TRIHYDROXYPTEROCARPAN metacycM:6AS11AS-36A9-TRIHYDROXYPTEROCARPAN QMXOFBXZEKTJIK-LSDHHAIUSA-N	(-)-glycinol (6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan 3,6,9-trihydroxypterocarpan
kegg.compound:C01263 keggC:C01263 QMXOFBXZEKTJIK-LSDHHAIUSA-N	3,6,9-Trihydroxypterocarpan (-)-Glycinol (6aS,11aS)-3,6a,9-Trihydroxypterocarpan
chebi:10935 chebi:18600 chebi:260 chebi:78027 keggC:M_C01263 seedM:M_cpd00927	secondary/obsolete/fantasy identifier