Compound Summary for: CID 71627314

Molecular Formula: C41H71O8P   Molecular Weight: 722.971402   InChIKey: LDECSGZEUCWTGS-GOZUYJTOSA-N
Compound Information
CID 71627314
Create Date: 2013-08-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 722.971402 [g/mol]
Molecular FormulaC41H71O8P
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count37
Exact Mass722.488656
MonoIsotopic Mass722.488656
Topological Polar Surface Area119
Heavy Atom Count50
Formal Charge0
Complexity995
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)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
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)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1
InChIKeyLDECSGZEUCWTGS-GOZUYJTOSA-N
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