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	LMGP05029ABR
Common Name	PGP(O-14:0/22:1(13Z))
Systematic Name	1-tetradecyl-2-(13Z-docosenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-36:1); PGP(O-14:0/22:1)
Exact Mass	842.5438 (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	C42H84O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	KJTBEGHKFRPXGE-ATHUGRIKSA-N
InChI	InChI=1S/C42H84O12P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34- 42(44)54-41(39-53-56(48,49)52-37-40(43)36-51-55(45,46)47)38-50-35-33-31-29-27-25 -16-14-12-10-8-6-4-2/h17-18,40-41,43H,3-16,19-39H2,1-2H3,(H,48,49)(H2,45,46,47)/ b18-17-/t40-,41+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)C OCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)