Compound Summary for: CID 71627313

Molecular Formula: C41H69O8P-2   Molecular Weight: 720.955522   InChIKey: LDECSGZEUCWTGS-GOZUYJTOSA-L
Compound Information
CID 71627313
Create Date: 2013-08-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 720.955522 [g/mol]
Molecular FormulaC41H69O8P-2
H-Bond Donor0
H-Bond Acceptor8
Rotatable Bond Count36
Exact Mass720.473006
MonoIsotopic Mass720.473006
Topological Polar Surface Area125
Heavy Atom Count50
Formal Charge-2
Complexity983
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
InChIInChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1
InChIKeyLDECSGZEUCWTGS-GOZUYJTOSA-L
Canonical SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Isomeric SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Old Version Substance Information