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CHEBI:166599 - Alatanin 2

Default Structure
ChEBI IDCHEBI:166599
ChEBI NameAlatanin 2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H43O20
Net Charge+1
Average Mass831.753
Monoisotopic Mass831.23422
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)C(O)C3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)C(O)C2O)ccc1O
InChIInChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1/t27?,28?,31-,32?,33?,34?,35?,37-,38-,39-/m1/s1
InChIKeyGHSMFVLHRTWFOO-GPVCNSJHSA-O
ChEBI Ontology
Outgoing Relation(s)
Alatanin 2 (CHEBI:166599) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24842294ChemSpider
LMPK12010247LIPID MAPS