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	LMGP05019A4E
Common Name	PGP(17:2(9Z,12Z)/14:1(9Z))
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(31:3); PGP(14:1_17:2)
Exact Mass	782.4135 (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	C37H68O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	ZOUZUVZGRXDHAB-ZTFYQZMNSA-N
InChI	InChI=1S/C37H68O13P2/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-36(39)46-32-35( 33-49-52(44,45)48-31-34(38)30-47-51(41,42)43)50-37(40)29-27-25-23-21-18-14-12-10 -8-6-4-2/h9-12,15-16,34-35,38H,3-8,13-14,17-33H2,1-2H3,(H,44,45)(H2,41,42,43)/b1 1-9-,12-10-,16-15-/t34-,35+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\C/ C=C\CCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)