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quercetin 3-beta-gentiotrioside

PropertiesImage
MNX_IDMNXM114557 Image of MNXM114557
referencechebi:136780
formulaC33H40O22
global charge0
mol weight788.661
InChIKeyXXHSUYNZCSBPBG-GZIDCZEMSA-N
InChIInChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
SMILESO=C1C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC(O)=C(O)C=C2)OC2=C1C(O)=CC(O)=C2
MNX internals
InChI (mnx)InChI=1/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1 Image of MNXM114557
SMILES (mnx)[CH:1]1=[CH:2][C:11]([OH:36])=[C:12]([OH:37])[CH:3]=[C:9]1[C:29]1=[C:30]([O:55][C@H:33]2[C@H:28]([OH:48])[C@@H:25]([OH:45])[C@H:21]([OH:41])[C@@H:17]([CH2:8][O:50][C@H:32]3[C@H:27]([OH:47])[C@@H:24]([OH:44])[C@H:20]([OH:40])[C@@H:16]([CH2:7][O:49][C@H:31]4[C@H:26]([OH:46])[C@@H:23]([OH:43])[C@H:19]([OH:39])[C@@H:15]([CH2:6][OH:34])[O:52]4)[O:53]3)[O:54]2)[C:22](=[O:42])[C:18]2=[C:13]([OH:38])[CH:4]=[C:10]([OH:35])[CH:5]=[C:14]2[O:51]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:136780
chebi:136780
XXHSUYNZCSBPBG-GZIDCZEMSA-N 		quercetin 3-beta-gentiotrioside
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucoside
moracetin
quercetin 3-gentiotrioside
quercetin beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside
quercetin beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucoside
quercetin-3-gentiotrioside
hmdb:HMDB0302889
XXHSUYNZCSBPBG-GZIDCZEMSA-N 		Quercetin 3-triglucoside
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl b-D-glucosyl-(1->6)-b-D-glucosyl-(1->6)-b-D-glucoside
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucoside
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
Moracetin
Quercetin 3-b-gentiotrioside
Quercetin 3-beta-gentiotrioside
Quercetin 3-gentiotrioside
Quercetin b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside
Quercetin b-D-glucosyl-(1->6)-b-D-glucosyl-(1->6)-b-D-glucoside
Quercetin beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside
Quercetin beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucoside
Quercetin-3-gentiotrioside

metacyc.compound:CPD-14821
metacycM:CPD-14821
seed.compound:cpd33841
seedM:cpd33841
XXHSUYNZCSBPBG-GZIDCZEMSA-L
XXHSUYNZCSBPBG-GZIDCZEMSA-N 		quercetin-3-gentiotrioside

seedM:M_cpd33841 		secondary/obsolete/fantasy identifier