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	LMGP10010110
Common Name	PA(14:1(9Z)/15:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-pentadecanoyl-sn-glycero-3-phosphate
Synonyms	PA(29:1); PA(14:1_15:0)
Exact Mass	604.4104 (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	C32H61O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	HNGDGADCYNGKOE-SPMUYJKHSA-N
InChI	InChI=1S/C32H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(34)40-30(29-39-41(35 ,36)37)28-38-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30H,3-9,11,13-29H2, 1-2H3,(H2,35,36,37)/b12-10-/t30-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O
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 32   van der Waals Molecular Volume 644.39 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.32 Molar Refractivity 166.73