Herbarumin i
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Formula: C12H20O4
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Molecular weight: 228.28
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Smiles: CCCC1C(C(C=CCCCC(=O)O1)O)O
Herbarumin i
Names
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Mycotoxin name: Herbarumin i
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First synonym: Herbarumin i
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Synonyms: HERBARUMIN I,(6Z,8S)-8alpha,9alpha-Dihydroxy-10beta-propyl-1-oxacyclodecane-6-ene-2-one,297174-24-4
Identifiers / External links
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CAS: 297174-24-4
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PubChem CID: 101048042
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ChemSpiderID: 8927153
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Chemical Entities of Biological Interest (CHEBI): CHEBI:222000
Structure
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Smiles: CCCC1C(C(C=CCCCC(=O)O1)O)O
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Isomeric smiles: CCC[C@@H]1[C@H]([C@H](/C=C\CCCC(=O)O1)O)O
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Inchi: InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4-/t9-,10+,12-/m0/s1
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Inchikey: IZFXFVSOQMEZKB-RVUUCJLMSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C12H20O4
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Molecular weight: 228.28
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Monoisotopic mass: 228.13615911
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Fungi
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Fungi id Species 1028 Phoma herbarum