Basic information
- CAS
82598-16-1- Standard SMILES
C[C@H]1OC(=O)c2c(O)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(Cl)c2[C@@H]1O- InChIKey
BCZIFDALJWPHTK-SULUZNBOSA-N- Molecular formula
- C20H18ClNO7
- Average molar mass
- 419.8 g/mol
- Monoisotopic mass
- 419.0771796
Names & identifiers
- Preferred name
- (4S)-4-Hydroxyochratoxin A
- IUPAC
- (2S)-2-[[(3R,4S)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
Names & synonyms
82598-16-1(4S)-4-Hydroxyochratoxin A4(S)-4-Hydroxyochratoxin A4(S)-4-Hydroxyochratoxin-ASCHEMBL296198274(S)-Hydroxyochratoxin ADISCONTINUEDL-Phenylalanine, N-((5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (3R-trans)-
Database identifiers
- CAS
82598-16-1- PubChem CID
- 186262
- Nikkaji
- J167.316E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 638
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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