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	LMGP05059AAI
Common Name	LPGP(16:0/0:0)
Systematic Name	1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	564.2465 (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	C22H46O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	KQQAPKPUGIUKNW-RTWAWAEBSA-N
InChI	InChI=1S/C22H46O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)31-16-20(23)18-3 3-36(29,30)34-19-21(24)17-32-35(26,27)28/h20-21,23-24H,2-19H2,1H3,(H,29,30)(H2,2 6,27,28)/t20-,21+/m1/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)