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

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Gerberinol

	Properties	Image
MNX_ID	MNXM125987
reference	chebi:172592
formula	C₂₁H₁₆O₆
global charge	0
mol weight	364.353
InChIKey	JUCUEMBIORWHSB-UHFFFAOYSA-N
InChI	InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3
SMILES	CC1=CC=CC2=C1C(O)=C(CC1=C(O)C3=C(C=CC=C3C)OC1=O)C(=O)O2

MNX internals

InChI (mnx)	InChI=1/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3
SMILES (mnx)	[CH3:1][C:10]1=[C:16]2[C:14](=[CH:7][CH:3]=[CH:5]1)[O:26][C:20](=[O:24])[C:12]([CH2:9][C:13]1=[C:19]([OH:23])[C:17]3=[C:11]([CH3:2])[CH:6]=[CH:4][CH:8]=[C:15]3[O:27][C:21]1=[O:25])=[C:18]2[OH:22]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:172592 chebi:172592 JUCUEMBIORWHSB-UHFFFAOYSA-N	Gerberinol 4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxochromen-3-yl)methyl]-5-methylchromen-2-one
hmdb:HMDB0033304 JUCUEMBIORWHSB-UHFFFAOYSA-N	Gerberinol 3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9ci 4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one 4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxochromen-3-yl)methyl]-5-methylchromen-2-one
hmdb:HMDB33304	secondary/obsolete/fantasy identifier