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	LMGP10010112
Common Name	PA(14:1(9Z)/16:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphate
Synonyms	PA(30:1); PA(14:1_16:0)
Exact Mass	618.4261 (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	C33H63O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	BTMXWXNTXRVMIM-QPLOXXCYSA-N
InChI	InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42 (36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30 H2,1-2H3,(H2,36,37,38)/b12-10-/t31-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCC)=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 42 Rings 0 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 661.69 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.71 Molar Refractivity 171.35