Basic information
- CAS
87913-21-1- Standard SMILES
CC(=O)N[C@@]1(C(=O)O)CS[C@H]2[C@H](O1)[C@H](O)[C@@]([NH3+])(C(=O)O)[C@H]2OP(=O)([O-])O- InChIKey
PUWHRRRUTHFINT-DPKHFTIHSA-N- Molecular formula
- C11H17N2O11PS
- Average molar mass
- 416.3 g/mol
- Monoisotopic mass
- 416.02906753
Names & identifiers
- Preferred name
- [(2R,4aS,5R,6S,7R,7aR)-2-acetamido-6-azaniumyl-2,6-dicarboxy-7-hydroxy-4a,5,7,7a-tetrahydro-3H-cyclopenta[b][1,4]oxathiin-5-yl] hydrogen phosphate
- IUPAC
- [(2R,4aS,5R,6S,7R,7aR)-2-acetamido-6-azaniumyl-2,6-dicarboxy-7-hydroxy-4a,5,7,7a-tetrahydro-3H-cyclopenta[b][1,4]oxathiin-5-yl] hydrogen phosphate
- English name
- tagetitoxin
- Molecular formula
- C11H17N2O11PS
- Molecular weight
- 416.3
Names & synonyms
tagetitoxin4-(Acetyloxy)-5-amino-2,3,7-trihydroxy-6-(phosphonooxy)-2,7-thiocanedicarboxylic acid5H-Cyclopent[b]-1,4-oxathiin-2,6-dicarboxylic acid, 2-(acetylamino)-6-aminohexahydro-7-hydroxy-5-(phosphonooxy)-, (2R,4aS,5R,6S,7R,7aR)-(+)-
Database identifiers
- CAS
87913-21-1- PubChem CID
- 155934026
- Nikkaji
- J3.499.710A
Properties
Computed structural properties
- XLogP
- -6.4
- Topological polar surface area
- 256 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 683
Physicochemical properties
- Density
- 1.91 · 1.91±0.1 g/cm3(Predicted)
- pka
- 0.91 · 0.91±0.70(Predicted)
Chemistry & industry
Applications
DescriptionTagetitoxin is a chlorosis-inducing phytoxin produced by Pseudomonas syringae pv. tagetis; inhibits RNA synthesis directed by chloroplast RNA polymerase.
Suppliers4 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
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Compound notes
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