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	LMGP05029AAK
Common Name	PGP(O-14:0/16:1(9Z))
Systematic Name	1-tetradecyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-30:1); PGP(O-14:0/16:1)
Exact Mass	758.4499 (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	C36H72O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	MXZJHRFCTGXSMW-RLMMGFKESA-N
InChI	InChI=1S/C36H72O12P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-36(38)48-35(33-47- 50(42,43)46-31-34(37)30-45-49(39,40)41)32-44-29-27-25-23-21-19-16-14-12-10-8-6-4 -2/h13,15,34-35,37H,3-12,14,16-33H2,1-2H3,(H,42,43)(H2,39,40,41)/b15-13-/t34-,35 +/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCC CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)