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	LMGP04010078
Common Name	PG(13:0/18:2(9Z,12Z))
Systematic Name	1-tridecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(31:2); PG(13:0_18:2)
Exact Mass	704.4628 (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	C37H69O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	HJHSZAIWUCRQLR-JCXFCRQFSA-N
InChI	InChI=1S/C37H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(3 3-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h11, 13,16-17,34-35,38-39H,3-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b13-11-,17-16-/t34-, 35+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=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 48 Rings 0 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 745.83 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.94 Molar Refractivity 194.33