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Sesaminol 2-O-triglucoside

Properties

Image

Occurences in reactions

MNX_ID

MNXM130599

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

formula

C₃₆H₄₆O₂₂

charge

mass

830.24807

reference

chebi:172838

InChIKey

KKJBZOSTUMQZAI-VTBBPSJISA-N

InChI

InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(cc3[C@@H]3CO[C@H](c5ccc6c(c5)OCO6)CO3)OCO4)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:172838 chebi:172838	Sesaminol 2-O-triglucoside (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(2R,5R)-5-(1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB0041775	Sesaminol 2-O-triglucoside (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB41775	secondary/obsolete/fantasy identifier