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	LMGP05069AAD
Common Name	LPGP(O-16:1(9Z)/0:0)
Systematic Name	1-(9Z-hexadecenyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	548.2515 (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	C22H46O11P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoalkylglycerophosphoglycerophosphates [GP0506]
PubChem Compound ID (CID)	-
InChIKey	SZHONGXJSSSRIO-XPWGKKGLSA-N
InChI	InChI=1S/C22H46O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-17-21(23)19-32-3 5(28,29)33-20-22(24)18-31-34(25,26)27/h7-8,21-24H,2-6,9-20H2,1H3,(H,28,29)(H2,25 ,26,27)/b8-7-/t21-,22+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCC/C=CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)