Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005681

Phytochemical name: 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine

Synonymous chemical names:
phosphatidyl choline

External chemical identifiers:
CID:CID_6441487, ChEBI:CHEBI:84822, SureChEMBL:SCHEMBL233018

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]

InChI:
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1

InChIKey:
FORFDCPQKJHEBF-VPUSDGANSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC/C=C\C/C=C\CCCCC)))))))))))))))))))COP=O)OCC[N+]C)C)C)))))[O-]

Functional groups:
C/C=C\C, COP(=O)([O-])OC, C[N+](C)(C)C, COC(C)=O, CC(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerophospholipids

ClassyFire Subclass: Glycerophosphocholines

NP-Likeness score: 0.731

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Chemical structure download