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	LMGP04010367
Common Name	PG(18:3(6Z,9Z,12Z)/13:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(31:3); PG(13:0_18:3)
Exact Mass	702.4472 (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	C37H67O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	PNQJGJZKBMHGET-XFPHYQJKSA-N
InChI	InChI=1S/C37H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-3 5(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h11, 13,16-17,19,21,34-35,38-39H,3-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/b13-11-, 17-16-,21-19-/t34-,35+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC) =O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 48 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 743.19 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.71 Molar Refractivity 194.23