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177408-65-0 molecular structure
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(8S)-8-amino-7-oxononanoic acid

ChemBase ID: 160363
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
C[C@@H](C(=O)CCCCCC(=O)O)N
Canonical SMILES:
OC(=O)CCCCCC(=O)[C@@H](N)C
InChI:
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1
InChIKey:
GUAHPAJOXVYFON-ZETCQYMHSA-N

Cite this record

CBID:160363 http://www.chembase.cn/molecule-160363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-8-amino-7-oxononanoic acid
IUPAC Traditional name
(8S)-8-amino-7-oxononanoic acid
Synonyms
AOP
(8S)-8-Amino-7-oxo-nonanoic Acid Hydrochloride
8-Amino-7-oxopelargonic Acid Hydrochloride
CAS Number
177408-65-0
PubChem SID
162254498
PubChem CID
448124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618750 external link Add to cart
PubChem 448124 external link
Data Source Data ID Price
TRC
A618750 external link Add to cart Please log in.
Data Source Data ID
PubChem 448124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4482427  H Acceptors
H Donor LogD (pH = 5.5) -1.3667789 
LogD (pH = 7.4) -1.4128585  Log P -1.3484309 
Molar Refractivity 48.7447 cm3 Polarizability 19.447386 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-136°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618750 external link
An intermediate in the synthesis of biotin. Pimeloyl-CoA is transformed into AOP in the presence of L-alanine by the enzyme AOP synthase. The catalytic mechanism of AOP synthase has been studied for the elucidation of inhibitors as potential antimicrobia

REFERENCES

REFERENCES

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  • • Ohsugi, M., et al.: J. Nutr. Sci. Vitaminol., 34 (4)
  • • 343 (4)
  • • Pearson, B.M., et al.: Lett. Appl. Microbiol., 10 (4)
  • • 89 (4)
  • • Ploux, O., et al.: Biochem. J., 283, 327 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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