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	LMGP10020005
Common Name	PA(O-16:0/14:1(9Z))
Systematic Name	1-hexadecyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-30:1); PA(O-16:0/14:1)
Exact Mass	604.4468 (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	C33H65O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	MAMOADSFOBOIEL-PGKKXZESSA-N
InChI	InChI=1S/C33H65O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41 (35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,32H,3-9,11,13-31H2, 1-2H3,(H2,35,36,37)/b12-10-/t32-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 41 Rings 0 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 655.54 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 11.46 Molar Refractivity 171.70