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pre-kinamycin - Substance Summary (SID 582783)

intermediate in the biosynthetic pathway of kinamycin D; isolated from Streptomyces murayamaensis


Drug and Chemical Information: (Total:1)         

Literature

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Data Source:   
Depositor: KEGG
External ID: C12393

Depositor-Supplied Synonyms: (Total: 3)
Sort:
Prekinamycin
C12393
120796-24-9


Properties Computed from Structure:
Molecular Weight318.283 [g/mol]
Molecular FormulaC18H10N2O4
XLogP3-AA3.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count0
Tautomer Count60
Exact Mass318.064057
MonoIsotopic Mass318.064057
Topological Polar Surface Area109
Heavy Atom Count24
Formal Charge0
Complexity878
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 11-diazonio-4,10-dihydroxy-2-methyl-9-oxobenzo[b]fluoren-5-olate
Canonical SMILES: CC1=CC(=C2C(=C1)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O
InChI: InChI=1S/C18H9N2O4/c1-7-5-9-12(11(22)6-7)14-15(16(9)20-19)18(24)13-8(17
(14)23)3-2-4-10(13)21/h2-6H,1H3,(H,21,24)/q-1/p+1
InChIKey: RBJZRFGOKVMDCR-UHFFFAOYSA-O


Substance Information:
SID 582783   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 443804   
Create Date: 2005-06-24
Parent CID 443805

Related Substances:
Same: 5 Links

Similar Substances: 11 Links


Depositor-Supplied Comments:
CAS: 120796-24-9
KNApSAcK: C00017655
3DMET: B04477
     
Compound Displayed

2D

3D
Compound ID443804
Molecular Weight318.283 [g/mol]
Molecular FormulaC18H10N2O4
XLogP3-AA3.2
H-Bond Donor2
H-Bond Acceptor5


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