Compound Summary for: CID 71627303

Molecular Formula: C40H73NO10P-   Molecular Weight: 758.982082   InChIKey: JSCZUPSIMWRJHP-GQDDDYKMSA-M
Compound Information
CID 71627303
Create Date: 2013-08-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 758.982082 [g/mol]
Molecular FormulaC40H73NO10P-
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count39
Exact Mass758.497209
MonoIsotopic Mass758.497209
Topological Polar Surface Area179
Heavy Atom Count52
Formal Charge-1
Complexity976
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name(2S)-2-azaniumyl-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
InChIInChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b16-14-,18-17-/t36-,37-/m0/s1
InChIKeyJSCZUPSIMWRJHP-GQDDDYKMSA-M
Canonical SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCC
Isomeric SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\CCCCCC
Old Version Substance Information