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	LMGP10010364
Common Name	PA(18:3(6Z,9Z,12Z)/12:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-dodecanoyl-sn-glycero-3-phosphate
Synonyms	PA(30:3); PA(12:0_18:3)
Exact Mass	614.3948 (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	C33H59O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	KAWYVSLLASSVMH-DXVQNWCJSA-N
InChI	InChI=1S/C33H59O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31 (30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h11,13,15-16,18,20,31H, 3-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/b13-11-,16-15-,20-18-/t31-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 42 Rings 0 Aromatic Rings 0 Rotatable Bonds 31   van der Waals Molecular Volume 656.41 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.26 Molar Refractivity 171.16