Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017291

Phytochemical name: Gingerglycolipid A

Synonymous chemical names:
gingerglycolipid a, Gingerglycolipid A

External chemical identifiers:
CID:CID_10349562, ChEBI:CHEBI:168185, ZINC:ZINC000253401205, MolPort-039-101-248

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Chemical structure information

SMILES:
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1

InChIKey:
MPSGDHOYFIUPSO-MDAKJLGTSA-N

DeepSMILES:
CC/C=C\C/C=C\C/C=C\CCCCCCCC=O)OC[C@H]CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O

Functional groups:
C/C=C\C, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Glycosylglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Glycosylmonoacylglycerols

NP-Likeness score: 1.489

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Chemical structure download