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	LMGP05019AM7
Common Name	PGP(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-(9Z-tetradecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3- phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(34:6); PGP(14:1_20:5)
Exact Mass	818.4135 (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	C40H68O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	OCJWLZJBGJVIOI-ODOZKLQJSA-N
InChI	InChI=1S/C40H68O13P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(43) 53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21 -14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,37-38,41H,3-4,6,8-9,14-15,18,21-2 3,25,27-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b7-5-,12-10-,13-11-,17-16-,20-19-,26-2 4-/t37-,38+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O) COC(CCCCCCC/C=C\CCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)