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	LMGP10010061
Common Name	PA(12:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-dodecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
Synonyms	PA(32:5); PA(12:0_20:5)
Exact Mass	638.3948 (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	C35H59O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	HKNJYRNOKPLZRP-WPONNBHBSA-N
InChI	InChI=1S/C35H59O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(37)43 -33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16, 18-19,22,24,33H,3-4,6,8-10,12,14,17,20-21,23,25-32H2,1-2H3,(H2,38,39,40)/b7-5-,1 3-11-,16-15-,19-18-,24-22-/t33-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC) =O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 31   van der Waals Molecular Volume 685.73 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.59 Molar Refractivity 180.21