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	LMGP05019C52
Common Name	PGP(20:4(5Z,8Z,10E,14Z)/11:0)
Systematic Name	1-(5Z,8Z,10E,14Z-eicosatetraenoyl)-2-undecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(31:4); PGP(11:0_20:4)
Exact Mass	780.3979 (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	C37H66O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	HPNSCFVNUDZZMC-XEHDSWDDSA-N
InChI	InChI=1S/C37H66O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-36(39) 46-32-35(50-37(40)29-27-25-22-12-10-8-6-4-2)33-49-52(44,45)48-31-34(38)30-47-51( 41,42)43/h11,13,16-19,21,23,34-35,38H,3-10,12,14-15,20,22,24-33H2,1-2H3,(H,44,45 )(H2,41,42,43)/b13-11-,17-16+,19-18-,23-21-/t34-,35+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C=C\CC /C=C\CCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)