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	LMGP05019A4H
Common Name	PGP(17:2(9Z,12Z)/16:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(33:2); PGP(16:0_17:2)
Exact Mass	812.4605 (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	C39H74O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	VODAFEWTKXGTHY-KXPYAKHJSA-N
InChI	InChI=1S/C39H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-38(41)48-34-37( 35-51-54(46,47)50-33-36(40)32-49-53(43,44)45)52-39(42)31-29-27-25-23-21-18-16-14 -12-10-8-6-4-2/h9,11,15,17,36-37,40H,3-8,10,12-14,16,18-35H2,1-2H3,(H,46,47)(H2, 43,44,45)/b11-9-,17-15-/t36-,37+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C =C\CCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)