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164226071 molecular structure
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(6E)-9-hydroxy-N-{[4-hydroxy-3-(2H3)methoxyphenyl]methyl}-8-methylnon-6-enamide

ChemBase ID: 170161
Molecular Formular: C18H27NO4
Molecular Mass: 321.41128
Monoisotopic Mass: 321.19400835
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CNC(=O)CCCC/C=C/C(CO)C)O)OC
Canonical SMILES:
OCC(/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O)C
InChI:
InChI=1S/C18H27NO4/c1-14(13-20)7-5-3-4-6-8-18(22)19-12-15-9-10-16(21)17(11-15)23-2/h5,7,9-11,14,20-21H,3-4,6,8,12-13H2,1-2H3,(H,19,22)/b7-5+
InChIKey:
OCVIWAFGWPJVGZ-FNORWQNLSA-N

Cite this record

CBID:170161 http://www.chembase.cn/molecule-170161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6E)-9-hydroxy-N-{[4-hydroxy-3-(2H3)methoxyphenyl]methyl}-8-methylnon-6-enamide
IUPAC Traditional name
(6E)-9-hydroxy-N-{[4-hydroxy-3-(2H3)methoxyphenyl]methyl}-8-methylnon-6-enamide
Synonyms
6E)-9-Hydroxy-N-[(4-hydroxy-3-(methoxy-d3)phenyl)methyl]-8-methyl-6-nonenamide
ω-Hydroxycapsaicin-d3
17-Hydroxy Capsaicin-d3
PubChem SID
164226071
PubChem CID
71748837

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H825032 external link Add to cart
PubChem 71748837 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71748837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.928691  H Acceptors
H Donor LogD (pH = 5.5) 2.390928 
LogD (pH = 7.4) 2.3896694  Log P 2.3909447 
Molar Refractivity 92.1691 cm3 Polarizability 35.293774 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds 10 
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 - H825032 external link
A labelled metabolite of Capsaicin (C175680).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Surh, Y., et al.: Food Chem. Toxicol., 34, 313 (1996)
  • • Bley, K., et al.: Expert. Opin. Investig. Drugs, 13, 1445 (1996)
  • • Reilly, C., et al.: Drug Metab. Rev., 38, 685 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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