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procyanidin B3

PropertiesImage
MNX_IDMNXM78113 Image of MNXM78113
referencechebi:75630
formulaC30H26O12
global charge0
mol weight578.526
InChIKeyXFZJEEAOWLFHDH-AVFWISQGSA-N
InChIInChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1
SMILESOC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)[C@@H]2C1=C2O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)CC2=C(O)C=C1O
MNX internals
InChI (mnx)InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 Image of MNXM78113
SMILES (mnx)[CH:1]1=[CH:3][C:15]([OH:32])=[C:18]([OH:35])[CH:5]=[C:11]1[C@@H:28]1[C@@H:22]([OH:39])[CH2:9][C:14]2=[C:30]([C:25]([C@@H:26]3[C:24]4=[C:20]([OH:37])[CH:7]=[C:13]([OH:31])[CH:8]=[C:23]4[O:41][C@H:29]([C:12]4=[CH:6][C:19]([OH:36])=[C:16]([OH:33])[CH:4]=[CH:2]4)[C@H:27]3[OH:40])=[C:21]([OH:38])[CH:10]=[C:17]2[OH:34])[O:42]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:75630
chebi:75630
XFZJEEAOWLFHDH-AVFWISQGSA-N 		procyanidin B3
(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol
C-(4a,8)-C
Catechin(4a->8)catechin
Catechin-(4alpha->8)-catechin
Proanthocyanidin B3

seed.compound:cpd24805
seedM:cpd24805
XFZJEEAOWLFHDH-AVFWISQGSA-N 		2,3-trans-proanthocyanidin
procyanidin B3
hmdb:HMDB0033974
XFZJEEAOWLFHDH-AVFWISQGSA-N 		Procyanidin B3
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
2,3-trans-Proanthocyanidin
Afzelechin-(4alpha->8)-afzelechin
C-(4a,8)-C
Catechin(4a->8)catechin
Catechin-(4a->8)-catechin
Catechin-(4alpha->8)-catechin
Proanthocyanidin b3
Procyanidin b-3
procyanidin B3

lipidmaps:LMPK12030003
lipidmapsM:LMPK12030003
XFZJEEAOWLFHDH-AVFWISQGSA-N 		Procyanidin B3
Afzelechin-(4alpha->8)-afzelechin

metacyc.compound:CPD-7631
metacycM:CPD-7631
XFZJEEAOWLFHDH-AVFWISQGSA-N 		procyanidin B3
2,3-trans-proanthocyanidin

hmdb:HMDB33974
seedM:M_cpd24805 		secondary/obsolete/fantasy identifier