Basic information
- CAS
34081-90-8- Standard SMILES
C/C=C(/C[C@@H](C)[C@](O)(CO)C(=O)O)C(=O)O- InChIKey
OMBVDKVVUYYGFR-UHFFFAOYSA-N- Molecular formula
- C10H16O6
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.09468823
Overview
metabolite of retrorsine; structure given in first source; RN from CA Abstract Guide 1991; RN given refers to (S-(R*,S*-(Z))-isomer; RN for cpd without isomeric designation not avail 6/92
Names & identifiers
- Preferred name
- Isatinecic acid
- IUPAC
- (2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid
- English name
- isatinecic acid
- Molecular weight
- 0
Names & synonyms
Isatinecic acidRetrorsic acid34081-90-8RefChem:923594(2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acidHexanedioic acid, 5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methyl-, (S-(R*,S*-(Z)))-DB-246918(2S,3R,Z)-5-Ethylidene-2-hydroxy-2-hydroxymethyl-3-methylhexanedioic acid
Database identifiers
- CAS
34081-90-8- PubChem CID
- 6440904
- Nikkaji
- J18.901D
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 308
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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