In-Silico Structure database (LMISSD)

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LM IDLMGP10030059
Common NamePA(P-20:0/14:1(9Z))
Systematic Name1-(1Z-eicosenyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphate
SynonymsPA(P-34:1); PA(P-20:0/14:1)
Exact Mass
658.4937 (neutral)    Calculate m/z:
FormulaC37H71O7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphates [GP10]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
PubChem Compound ID (CID)-
InChIKeyQQSRHKYPRNWYGO-MMMOWTGRSA-N
InChIInChI=1S/C37H71O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-42-34
-36(35-43-45(39,40)41)44-37(38)32-30-28-26-24-22-14-12-10-8-6-4-2/h10,12,31,33,3
6H,3-9,11,13-30,32,34-35H2,1-2H3,(H2,39,40,41)/b12-10-,33-31-/t36-/m1/s1
SMILES[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
722.10Topological Polar
Surface Area
102.29Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP12.86Molar
Refractivity
189.33