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Roccellic acid - Compound Summary (CID 99891)


BioActivity Results:
Tested in BioAssays: All: 30   Inactive: 30
BioActivity Summary: This Compound   with Similar Compounds

AID: 1519 Source: NCGC
qHTS Assay for Lipid Storage Modulators

AID: 1479 Source: NCGC
Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

AID: 1477 Source: NCGC
qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia

AID: 1469 Source: NCGC
qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

more ...

Depositor-Supplied Synonyms: (Total: 13)
Display: Next 3 | All | Sort:
Roccellic acid
Rocellic acid
Acide roccellique
(+)-Rocellic acid
NSC249985
NSC 249985
NCGC00095477-01
Succinic acid, 2-dodecyl-3-methyl-, (+)-
Succinic acid, 2-dodecyl-3-methyl-, (2R,3S)-
Butanedioic acid, 2-dodecyl-3-methyl-, [S-(R*,S*)]-


Properties Computed from Structure:
Molecular Weight300.43358 [g/mol]
Molecular FormulaC17H32O4
XLogP3-AA6.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count14
Exact Mass300.23006
MonoIsotopic Mass300.23006
Topological Polar Surface Area74.6
Heavy Atom Count21
Formal Charge0
Complexity289
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-dodecyl-3-methylbutanedioic acid
Canonical SMILES: CCCCCCCCCCCCC(C(C)C(=O)O)C(=O)O
InChI: InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)
19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKey: CADNMISJDLVPCK-UHFFFAOYSA-N


Compound Information:
CID 99891   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 418 Links
Similar Conformers: 3 Links    View Conformers


Substance Information:
Substances:
    All: 10 Links
    Same structure: 7 Links
    Mixture: 3 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 10230903 - External ID: 99891
   DTP/NCI ( 1 )
SID 137177 - External ID: 249985

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15370285 - External ID: 00520526

NIH Molecular Libraries: 1 Link
   NCGC ( 1 )
SID 26749487 - External ID: NCGC00095477-01

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 44430062 - External ID: 90253

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 5700838 - External ID: 5580719

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 677259 - External ID: 029838468
     

2D

3D
Compound ID99891
Molecular Weight300.43358 [g/mol]
Molecular FormulaC17H32O4
XLogP3-AA6.1
H-Bond Donor2
H-Bond Acceptor4


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