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	LMGP05029AQS
Common Name	PGP(O-18:1(9Z)/17:2(9Z,12Z))
Systematic Name	1-(9Z-octadecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(O-35:3); PGP(O-18:1/17:2)
Exact Mass	824.4969 (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	C41H78O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	RHFUNBJNIUECCE-AFMDSVLESA-N
InChI	InChI=1S/C41H78O12P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-49-37-40( 38-52-55(47,48)51-36-39(42)35-50-54(44,45)46)53-41(43)33-31-29-27-25-23-21-18-16 -14-12-10-8-6-4-2/h10,12,16-19,39-40,42H,3-9,11,13-15,20-38H2,1-2H3,(H,47,48)(H2 ,44,45,46)/b12-10-,18-16-,19-17-/t39-,40+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COC CCCCCCC/C=C\CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)