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	LMGP05059AAE
Common Name	LPGP(14:0/0:0)
Systematic Name	1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	536.2152 (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	C20H42O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	NPTHJGPOLORRQU-MOPGFXCFSA-N
InChI	InChI=1S/C20H42O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(23)29-14-18(21)16-31-34(2 7,28)32-17-19(22)15-30-33(24,25)26/h18-19,21-22H,2-17H2,1H3,(H,27,28)(H2,24,25,2 6)/t18-,19+/m1/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)