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Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin

PropertiesImage
MNX_IDMNXM125841 Image of MNXM125841
referencechebi:172852
formulaC45H38O21
global charge0
mol weight914.778
InChIKeyNVTLDVSBUJGIAD-QHBXHTPSSA-N
InChIInChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1
SMILESOC1=CC2=C(C(O)=C1)[C@@H](C1=C(O)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)[C@@H]3C1=C(O)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2
MNX internals
InChI (mnx)InChI=1/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1 Image of MNXM125841
SMILES (mnx)[CH:1]1=[C:12]([C@@H:41]2[C@@H:28]([OH:58])[CH2:9][C:16]3=[C:44]([C:31]([C@@H:35]4[C:33]5=[C:21]([OH:51])[CH:11]=[C:20]([OH:50])[C:32]([C@@H:34]6[C:30]7=[C:18]([OH:48])[CH:7]=[C:15]([OH:46])[CH:8]=[C:29]7[O:64][C@H:42]([C:13]7=[CH:3][C:24]([OH:54])=[C:37]([OH:60])[C:25]([OH:55])=[CH:4]7)[C@H:39]6[OH:62])=[C:45]5[O:66][C@H:43]([C:14]5=[CH:5][C:26]([OH:56])=[C:38]([OH:61])[C:27]([OH:57])=[CH:6]5)[C@H:40]4[OH:63])=[C:19]([OH:49])[CH:10]=[C:17]3[OH:47])[O:65]2)[CH:2]=[C:23]([OH:53])[C:36]([OH:59])=[C:22]1[OH:52]
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:172852
chebi:172852
NVTLDVSBUJGIAD-QHBXHTPSSA-N 		Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
(2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
hmdb:HMDB0040378
NVTLDVSBUJGIAD-QHBXHTPSSA-N 		Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
(2R,3S,4R)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Gallocatechin(4a->8)gallocatechin(4a->8)gallocatechin
Gallocatechin-(4a->8)-gallocatechin-(4a->8)-gallocatechin
[Gallocatechin-(4alpha->8)]2-gallocatechin

hmdb:HMDB40378 		secondary/obsolete/fantasy identifier