Compound Summary for: CID 71627310

Molecular Formula: C24H39O8P   Molecular Weight: 486.535422   InChIKey: WKXZERBYHFUAPX-PYLLGFJESA-N
Compound Information
CID 71627310
Create Date: 2013-08-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 486.535422 [g/mol]
Molecular FormulaC24H39O8P
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count22
Exact Mass486.238255
MonoIsotopic Mass486.238255
Topological Polar Surface Area119
Heavy Atom Count33
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[(2S)-1-formyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
InChIInChI=1S/C24H39O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)32-23(20-30-22-25)21-31-33(27,28)29/h6-7,9-10,12-13,15-16,22-23H,2-5,8,11,14,17-21H2,1H3,(H2,27,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1
InChIKeyWKXZERBYHFUAPX-PYLLGFJESA-N
Canonical SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=O)COP(=O)(O)O
Isomeric SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC=O)COP(=O)(O)O
Old Version Substance Information