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(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
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ChemBase ID:
132372
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Molecular Formular:
C17H14O6
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Molecular Mass:
314.28946
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Monoisotopic Mass:
314.07903817
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SMILES and InChIs
SMILES:
COc1cc2c(c3c1c1c(c(=O)o3)C(=O)CC1)[C@@H]1CCO[C@@H]1O2
Canonical SMILES:
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3
InChI:
InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
InChIKey:
WWSYXEZEXMQWHT-WNWIJWBNSA-N
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Cite this record
CBID:132372 http://www.chembase.cn/molecule-132372.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
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IUPAC Traditional name
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(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
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Synonyms
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Aflatoxin B2 solution
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Aflatoxin B2
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(6aR,9aS)-2,3,6a,8,9,9a-Hexahydro-4-methoxycyclopenta[c]furo[3’,2’:4,5]furo[2,3-h][1]benzopyran-1,11-dione
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Dihydroaflatoxin B1
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Dihydroaflatoxine B1
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Aflatoxin B2
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黄曲霉素 B2 溶液
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黄曲霉素 B2
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CAS Number
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EC Number
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MDL Number
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Beilstein 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.788992
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.5724019
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LogD (pH = 7.4)
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1.5724019
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Log P
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1.5724019
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Molar Refractivity
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78.492 cm3
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Polarizability
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30.373175 Å3
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Polar Surface Area
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71.06 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
TRC
Toronto Research Chemicals -
A357465
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Aflatoxins B1, B2, G1, G2 as secondary metabolites of fungal species such as Aspergillus flavus or Aspergillus parasiticus growing on a variety of foods (peanuts, nuts, spices, cereals). Aflatoxins are a group of very carcinogenic mycotoxins with hepatot |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Cifford, R., et al.: Nature, 209, 312 (1966)
- • Wogan, et al.: Food Cosmet. Toxicol., 12, 681 (1966)
- • Sinz, M.W., et al.: J. Toxicol. Toxin Rev., 10, 87 (1966)
- • Shantha, T., et al.: Nat. Toxins, 7, 175 (1966)
- • Kim, J., et al.: J. Food Prod., 63, 1295 (2000)
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PATENTS
PATENTS
PubChem Patent
Google Patent