Compound Summary for: CID 71627304     Try the new version summary page

Molecular Formula: C40H74NO10P   Molecular Weight: 759.990022   InChIKey: JSCZUPSIMWRJHP-GQDDDYKMSA-N
Compound Information
CID 71627304
Create Date: 2013-08-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 759.990022 [g/mol]
Molecular FormulaC40H74NO10P
H-Bond Donor3
H-Bond Acceptor11
Rotatable Bond Count40
Exact Mass759.505034
MonoIsotopic Mass759.505034
Topological Polar Surface Area172
Heavy Atom Count52
Formal Charge0
Complexity989
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-amino-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
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)/b16-14-,18-17-/t36-,37-/m0/s1
InChIKeyJSCZUPSIMWRJHP-GQDDDYKMSA-N
Canonical SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCC
Isomeric SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCC
Old Version Substance Information