In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP05029AXE
Common Name	PGP(O-20:1(9Z)/12:0)
Systematic Name	1-(9Z-eicosenyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-32:1); PGP(O-20:1/12:0)
Exact Mass	786.4812 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C38H76O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	PFCABVPHWKPDTF-FMECKOKGSA-N
InChI	InChI=1S/C38H76O12P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-46- 34-37(50-38(40)30-28-26-24-22-12-10-8-6-4-2)35-49-52(44,45)48-33-36(39)32-47-51( 41,42)43/h17-18,36-37,39H,3-16,19-35H2,1-2H3,(H,44,45)(H2,41,42,43)/b18-17-/t36- ,37+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCC/C=C \CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)