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	LMGP05019B7I
Common Name	PGP(18:3(6Z,9Z,12Z)/12:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(30:3); PGP(12:0_18:3)
Exact Mass	768.3979 (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	C36H66O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	KSQLGBBOSRMWOJ-LNCCQXMSSA-N
InChI	InChI=1S/C36H66O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(38)45-31- 34(49-36(39)28-26-24-22-19-12-10-8-6-4-2)32-48-51(43,44)47-30-33(37)29-46-50(40, 41)42/h11,13,15-16,18,20,33-34,37H,3-10,12,14,17,19,21-32H2,1-2H3,(H,43,44)(H2,4 0,41,42)/b13-11-,16-15-,20-18-/t33-,34+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C= C\CCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)