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	LMGP04010926
Common Name	PG(14:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-tetradecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phospho-(1'- sn-glycerol)
Synonyms	PG(32:4); PG(14:0_18:4)
Exact Mass	714.4472 (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	C38H67O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	SIWACIGUFJHWIB-AXPQMUIUSA-N
InChI	InChI=1S/C38H67O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(3 4-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h 5,7,11,13,16-17,20,22,35-36,39-40H,3-4,6,8-10,12,14-15,18-19,21,23-34H2,1-2H3,(H ,43,44)/b7-5-,13-11-,17-16-,22-20-/t35-,36+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCC CCC)=O)(=O)O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 757.85 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.88 Molar Refractivity 198.76