Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:37:03 UTC |
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Update Date | 2022-03-07 02:52:34 UTC |
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HMDB ID | HMDB0030479 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Aflatoxin M1 |
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Description | Aflatoxin M1 is found in milk and milk products. Minor mycotoxin of Aspergillus flavus, also found in the milk of cows and sheep fed toxic meal. Metab. of Aflatoxin B1 JHZ87-P [CCD].Aflatoxins are naturally occurring mycotoxins that are produced by many species of Aspergillus, a fungus, most notably Aspergillus flavus and Aspergillus parasiticus. Aflatoxins are toxic and among the most carcinogenic substances known. Aflatoxin M1 is a metabolite of aflatoxin B1 in humans and animals. (Wikipedia ) |
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Structure | [H][C@]12OC=C[C@@]1(O)C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 |
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Synonyms | Value | Source |
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4-Hydroxyaflatoxin b1 | ChEBI | AFM1 | ChEBI | Aflatoxin g1 | HMDB | 4 Hydroxyaflatoxin b1 | HMDB | Aflatoxin m1, cis(+-)-isomer | HMDB | Aflatoxin m | HMDB | Aflatoxin m(1) | MeSH |
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Chemical Formula | C17H12O7 |
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Average Molecular Weight | 328.273 |
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Monoisotopic Molecular Weight | 328.058302738 |
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IUPAC Name | (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione |
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Traditional Name | (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione |
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CAS Registry Number | 6795-23-9 |
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SMILES | [H][C@]12OC=C[C@@]1(O)C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O |
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InChI Identifier | InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 |
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InChI Key | MJBWDEQAUQTVKK-IAGOWNOFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | Difurocoumarocyclopentenones |
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Alternative Parents | |
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Substituents | - Difurocoumarocyclopentenone
- Benzopyran
- 1-benzopyran
- Coumaran
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Tertiary alcohol
- Dihydrofuran
- Heteroaromatic compound
- Lactone
- Ketone
- Acetal
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 299 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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