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102636-81-7 molecular structure
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(3R)-3-[(7-carboxyheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate

ChemBase ID: 177840
Molecular Formular: C15H27NO6
Molecular Mass: 317.37798
Monoisotopic Mass: 317.18383759
SMILES and InChIs

SMILES:
C([C@@H](OC(=O)CCCCCCC(=O)O)C[N+](C)(C)C)C(=O)[O-]
Canonical SMILES:
O=C(O[C@@H](C[N+](C)(C)C)CC(=O)[O-])CCCCCCC(=O)O
InChI:
InChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/t12-/m1/s1
InChIKey:
YVWVEIPYMGBQPE-GFCCVEGCSA-N

Cite this record

CBID:177840 http://www.chembase.cn/molecule-177840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-[(7-carboxyheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate
IUPAC Traditional name
(3R)-3-[(7-carboxyheptanoyl)oxy]-4-(trimethylammonio)butanoate
Synonyms
(R)-3-Carboxy-2-[(7-carboxy-1-oxoheptyl)oxy]-N,N,N-trimethyl-1-propanaminium Inner Salt
(R)-Suberyl Carnitine
(L)-Suberyl Carnitine
CAS Number
102636-81-7
PubChem SID
164233750
PubChem CID
71752223

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S688785 external link Add to cart
PubChem 71752223 external link
Data Source Data ID Price
TRC
S688785 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9399421  H Acceptors
H Donor LogD (pH = 5.5) -3.0728152 
LogD (pH = 7.4) -4.8462257  Log P -2.8432431 
Molar Refractivity 101.9341 cm3 Polarizability 31.610453 Å3
Polar Surface Area 103.73 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S688785 external link
A metabolite of L-Carnitine (C184110).

REFERENCES

REFERENCES

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  • • Millington, D., et al.: J. Inherit. Metab. Dis., 13, 321 (1990)
  • • Chace, D., et al.: Clin. Chem., 49, 1797 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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