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	LMGP10010077
Common Name	PA(13:0/18:3(6Z,9Z,12Z))
Systematic Name	1-tridecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphate
Synonyms	PA(31:3); PA(13:0_18:3)
Exact Mass	628.4104 (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	C34H61O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	ZKYCKNGMHBRWHI-MHYDFLLVSA-N
InChI	InChI=1S/C34H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(36)42-32(31 -41-43(37,38)39)30-40-33(35)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,3 2H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H2,37,38,39)/b13-11-,17-16-,21-19-/t32-/m1 /s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 43 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 673.71 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.65 Molar Refractivity 175.78