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	LMGP05029AAB
Common Name	PGP(O-14:0/11:0)
Systematic Name	1-tetradecyl-2-undecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(O-25:0); PGP(O-14:0/11:0)
Exact Mass	690.3873 (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	C31H64O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	ISDXACIDLLJULZ-XZWHSSHBSA-N
InChI	InChI=1S/C31H64O12P2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-39-27-30(43-31(33)23- 21-19-17-12-10-8-6-4-2)28-42-45(37,38)41-26-29(32)25-40-44(34,35)36/h29-30,32H,3 -28H2,1-2H3,(H,37,38)(H2,34,35,36)/t29-,30+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCCCCCCC C
MS Spectra	-
Status	Active (generated by computational methods)