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	LMGP05059AA0
Common Name	LPGP(18:2(9E,11E)/0:0)
Systematic Name	1-(9E,11E-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	588.2465 (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	C24H46O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	GHYGVRXETPXEEE-BREYOZAFSA-N
InChI	InChI=1S/C24H46O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)33-18-22(2 5)20-35-38(31,32)36-21-23(26)19-34-37(28,29)30/h7-10,22-23,25-26H,2-6,11-21H2,1H 3,(H,31,32)(H2,28,29,30)/b8-7+,10-9+/t22-,23+/m1/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)