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	LMGP05059AAG
Common Name	LPGP(15:0/0:0)
Systematic Name	1-pentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	550.2308 (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	C21H44O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	LFMMDYTZXSGEDV-UXHICEINSA-N
InChI	InChI=1S/C21H44O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(24)30-15-19(22)17-32-3 5(28,29)33-18-20(23)16-31-34(25,26)27/h19-20,22-23H,2-18H2,1H3,(H,28,29)(H2,25,2 6,27)/t19-,20+/m1/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)