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4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide

PropertiesImage
MNX_IDMNXM117720 Image of MNXM117720
referencechebi:187206
formulaC22H24O12
global charge0
mol weight480.422
InChIKeyPSOMCIRLFFROES-FDRKUGEKSA-N
InChIInChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1
SMILESCOC1=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C([C@H]2OC3=C(C[C@H]2O)C(O)=CC(O)=C3)C=C1
MNX internals
InChI (mnx)InChI=1/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1 Image of MNXM117720
SMILES (mnx)[CH3:1][O:31][C:13]1=[C:15]([O:33][C@H:22]2[C@H:18]([OH:28])[C@@H:16]([OH:26])[C@H:17]([OH:27])[C@@H:20]([C:21](=[O:29])[OH:30])[O:34]2)[CH:4]=[C:8]([C@@H:19]2[C@H:12]([OH:25])[CH2:7][C:10]3=[C:11]([OH:24])[CH:5]=[C:9]([OH:23])[CH:6]=[C:14]3[O:32]2)[CH:2]=[CH:3]1
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
IdentifierDescription

CHEBI:187206
chebi:187206
PSOMCIRLFFROES-FDRKUGEKSA-N 		4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
hmdb:HMDB0257648
PSOMCIRLFFROES-UHFFFAOYSA-N 		(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylate
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

CHEBI:187384
chebi:187384
PSOMCIRLFFROES-UHFFFAOYSA-N 		3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
hmdb:HMDB0041674
PSOMCIRLFFROES-FDRKUGEKSA-N 		4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylate
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

hmdb:HMDB41674 		secondary/obsolete/fantasy identifier