Compound Summary for: CID 71627305     Try the new version summary page

Molecular Formula: C42H77NO10P-   Molecular Weight: 787.035242   InChIKey: WTBFLCSPLLEDEM-MDZJKYSESA-M
Compound Information
CID 71627305
Create Date: 2013-08-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 787.035242 [g/mol]
Molecular FormulaC42H77NO10P-
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count41
Exact Mass786.528509
MonoIsotopic Mass786.528509
Topological Polar Surface Area179
Heavy Atom Count54
Formal Charge-1
Complexity1010
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)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxypropanoate
InChIInChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39-/m0/s1
InChIKeyWTBFLCSPLLEDEM-MDZJKYSESA-M
Canonical SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC
Isomeric SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC
Old Version Substance Information