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	LMGP05069AAO
Common Name	LPGP(O-22:1(9Z)/0:0)
Systematic Name	1-(9Z-docosenyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	632.3454 (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	C28H58O11P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoalkylglycerophosphoglycerophosphates [GP0506]
PubChem Compound ID (CID)	-
InChIKey	KESSXSOPBHKYPK-UACJPVLMSA-N
InChI	InChI=1S/C28H58O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-3 6-23-27(29)25-38-41(34,35)39-26-28(30)24-37-40(31,32)33/h13-14,27-30H,2-12,15-26 H2,1H3,(H,34,35)(H2,31,32,33)/b14-13-/t27-,28+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCC/C=CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)