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2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
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ChemBase ID:
167799
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Molecular Formular:
C18H17NO6
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Molecular Mass:
343.33068
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Monoisotopic Mass:
343.10558727
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SMILES and InChIs
SMILES:
c1(c(ccc(c1)/C=C/C(=O)NC(Cc1ccc(cc1)O)C(=O)O)O)O
Canonical SMILES:
O=C(NC(C(=O)O)Cc1ccc(cc1)O)/C=C/c1ccc(c(c1)O)O
InChI:
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+
InChIKey:
JRXLVUMFJASLDR-XBXARRHUSA-N
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Cite this record
CBID:167799 http://www.chembase.cn/molecule-167799.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
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IUPAC Traditional name
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2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
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Synonyms
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N-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-L-tyrosine
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Angola I
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Deoxyclovamide
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N-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-tyrosine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polarizability
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34.38679 Å3
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Polar Surface Area
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127.09 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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Acid pKa
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3.3940148
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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0.2506468
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LogD (pH = 7.4)
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-1.0693666
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Log P
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2.3451977
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Molar Refractivity
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90.919 cm3
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
D452520
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It was identified in the antioxidant polyphenolic fraction of cocoa (Theobroma cacao L.). As a naturally occurring caffeoyl conjugate, Clovamide derivative represents an interesting antiradical/antioxidant compound. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Azizah, A., et al.: Food Chem., 64, 199 (1999)
- • Mao, T., et al.: J. Med. Food, 5, 17 (1999)
- • Park, J., et al.: J. Agric. Food Chem., 53, 8135 (1999)
- • Zhu, Q., et al.: Clin. Develop. Immunol., 12, 27 (1999)
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PATENTS
PATENTS
PubChem Patent
Google Patent