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	LMGP05019ALY
Common Name	PGP(14:1(9Z)/14:1(9Z))
Systematic Name	1-2-di-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(28:2); PGP(14:1/14:1)
Exact Mass	742.3822 (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	C34H64O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	CPFYLVHXHTWQPR-COBUGYMBSA-N
InChI	InChI=1S/C34H64O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(36)43-29-32(30-46-49( 41,42)45-28-31(35)27-44-48(38,39)40)47-34(37)26-24-22-20-18-16-14-12-10-8-6-4-2/ h9-12,31-32,35H,3-8,13-30H2,1-2H3,(H,41,42)(H2,38,39,40)/b11-9-,12-10-/t31-,32+/ m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CC CC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)