Summary

IMPPAT Phytochemical identifier: IMPHY008728

Phytochemical name: [3-[Hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

Synonymous chemical names:
phosphatidyl inositol, phosphatidylinositol

External chemical identifiers:
CID:44134894, SureChEMBL:SCHEMBL13481420

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(C(C1O)O)O)O

InChI:
InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)

InChIKey:
FQZQXPXKJFOAGE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCC)))))))))))))))))))COP=O)OCCO)CO)CCC6O))O))O))))))O

Functional groups:
CO, COC(C)=O, COP(=O)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerophospholipids

ClassyFire Subclass: Glycerophosphoinositols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerophospholipids

NP Classifier Class: Glycerophosphoinositols

NP-Likeness score: 0.684

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Chemical structure download