3-deoxyaphidicolin
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Formula: C20H34O3
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Molecular weight: 322.50
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Smiles: CC1(CCCC2(C1CCC3C24CCC(C(C3)C4)(CO)O)C)CO
3-deoxyaphidicolin
Names
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Mycotoxin name: 3-deoxyaphidicolin
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First synonym: 3-deoxyaphidicolin
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Synonyms: 3-Deoxyaphidicolin,85483-00-7,(1S,2S,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol,8,11a-Methano-11aH-cyclohepta(a)naphthalene-4,9-dimethanol, tetradecahydro-9-hydroxy-4,11b-dimethyl-, (4R-(4alpha,4aalpha,6abeta,8beta,9beta,11abeta,11bbeta))-
Identifiers / External links
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CAS: 85483-00-7
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PubChem CID: 13671847
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ChemSpiderID: 119001
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Chemical Entities of Biological Interest (CHEBI): CHEBI:198737
Structure
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Smiles: CC1(CCCC2(C1CCC3C24CCC(C(C3)C4)(CO)O)C)CO
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Isomeric smiles: C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)C)CO
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Inchi: InChI=1S/C20H34O3/c1-17(12-21)6-3-7-18(2)16(17)5-4-14-10-15-11-19(14,18)8-9-20(15,23)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1
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Inchikey: VHWTVINEPPOCLA-DTMQFJJTSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C20H34O3
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Molecular weight: 322.50
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Monoisotopic mass: 322.25079494
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Fungi
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Fungi id Species 1017 Phoma betae