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	LMGP05029AA3
Common Name	PGP(O-14:0/18:2(9Z,12Z))
Systematic Name	1-tetradecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol- 3'-phosphate)
Synonyms	PGP(O-32:2); PGP(O-14:0/18:2)
Exact Mass	784.4656 (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	C38H74O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	NGBMBGMAYIJSAJ-QNZMSYMZSA-N
InChI	InChI=1S/C38H74O12P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-38(40)50-37( 35-49-52(44,45)48-33-36(39)32-47-51(41,42)43)34-46-31-29-27-25-23-21-16-14-12-10 -8-6-4-2/h11,13,17-18,36-37,39H,3-10,12,14-16,19-35H2,1-2H3,(H,44,45)(H2,41,42,4 3)/b13-11-,18-17-/t36-,37+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)CO CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)