Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010101

Phytochemical name: 6''-O-Malonylglycitin

Synonymous chemical names:
6''-o-malonylglycitin

External chemical identifiers:
CID:CID_23724657, ChEBI:CHEBI:80374, ZINC:ZINC000030730350, FDASRS:7625LXB9M8

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Chemical structure information

SMILES:
COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O)occ(c2=O)c1ccc(cc1)O

InChI:
InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1

InChIKey:
OWMHCYFEIJPHFB-GOZZSVHWSA-N

DeepSMILES:
COcccccc6O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))))occc6=O))cccccc6))O

Functional groups:
cOC, cO, cO[C@@H](C)OC, COC(C)=O, CC(=O)O, CO, coc, c=O

Link to spectral information:
MSBNK-MSSJ-MSJ00987, MSBNK-MSSJ-MSJ00992, MSBNK-MSSJ-MSJ00991, MSBNK-MSSJ-MSJ00990, MSBNK-MSSJ-MSJ00989, MSBNK-MSSJ-MSJ00988, MSBNK-MSSJ-MSJ00986, MSBNK-MSSJ-MSJ00984, MSBNK-MSSJ-MSJ00983, MSBNK-MSSJ-MSJ00982, MSBNK-MSSJ-MSJ00981, MSBNK-MSSJ-MSJ00980, MSBNK-MSSJ-MSJ00979, MSBNK-MSSJ-MSJ00985

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.484

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Chemical structure download