Summary
IMPPAT Phytochemical identifier: IMPHY002938
Phytochemical name: [1-Hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate
Synonymous chemical names:digalactosyldiacyl glycerol, digalactosyldiacylglycerol
External chemical identifiers:CID:25203017
Chemical structure information
SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OInChI:
InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3InChIKey:
QZXMUPATKGLZAP-UHFFFAOYSA-NDeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCC=CCC=CCCCCC)))))))))))))))))))COCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))OFunctional groups:
CC=CC, CO, COC(C)=O, COC(C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Glycerolipids
ClassyFire Subclass: Glycosylglycerols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Glycerolipids
NP Classifier Class: Glycosyldiacylglycerols
NP-Likeness score: 1.088
Chemical structure download