Compound Summary for: CID 71627317

Molecular Formula: C40H75NO10P-   Molecular Weight: 760.997962   InChIKey: ILJAXXNZNFOOQA-JZNYRRKGSA-M
Compound Information
CID 71627317
Create Date: 2013-08-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 760.997962 [g/mol]
Molecular FormulaC40H75NO10P-
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count40
Exact Mass760.512859
MonoIsotopic Mass760.512859
Topological Polar Surface Area179
Heavy Atom Count52
Formal Charge-1
Complexity934
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name(2S)-2-azaniumyl-3-[[(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
InChIInChI=1S/C40H76NO10P/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/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37-/m0/s1
InChIKeyILJAXXNZNFOOQA-JZNYRRKGSA-M
Canonical SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]
Old Version Substance Information