Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006054

Phytochemical name: disodium;[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate

Synonymous chemical names:
diacyglycerol pyrophosphate

External chemical identifiers:
CID:CID_16219245

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Chemical structure information

SMILES:
CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COP(=O)(OP(=O)(O)[O-])[O-].[Na+].[Na+]

InChI:
InChI=1S/C19H38O11P2.2Na/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2;;/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24);;/q;2*+1/p-2/t17-;;/m1../s1

InChIKey:
NSVFKVUKAYAUAV-ZEECNFPPSA-L

DeepSMILES:
CCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC)))))))))COP=O)OP=O)O)[O-])))[O-].[Na+].[Na+]

Functional groups:
[Na+], COC(C)=O, CC(=O)OC, COP(=O)([O-])OP(=O)([O-])O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerophospholipids

ClassyFire Subclass: Glycero-3-pyrophosphates

NP-Likeness score: 0.545

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Chemical structure download