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	LMGP05059ACH
Common Name	LPGP(36:0/0:0)
Systematic Name	1-hexatriacontanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	844.5595 (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	C42H86O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	JCWRNHZHCIZBQF-ZFESHMOZSA-N
InChI	InChI=1S/C42H86O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-28-29-30-31-32-33-34-35-42(45)51-36-40(43)38-53-56(49,50)54-39-41( 44)37-52-55(46,47)48/h40-41,43-44H,2-39H2,1H3,(H,49,50)(H2,46,47,48)/t40-,41+/m1 /s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC )=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)