Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008948

Phytochemical name: Sulfoquinovosyl diglyceride

Synonymous chemical names:
sulfoquinovosyl diglyceride

External chemical identifiers:
CID:CID_56842030

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)OC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC

InChI:
InChI=1S/C45H76O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,38-39,42-45,48-50H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-37H2,1-2H3,(H,51,52,53)/b7-5+,13-11+,18-17+,22-20+,27-25+/t38?,39-,42-,43+,44-,45+/m1/s1

InChIKey:
IIDPUWZBYVLQEU-GMJMQRIKSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCO[C@H]O[C@H]CS=O)=O)O)))[C@H][C@@H][C@H]6O))O))O)))))))COC=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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: Glycosyldiacylglycerols

NP-Likeness score: 1.057

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Chemical structure download