Basic information
- CAS
65547-14-0- Standard SMILES
C/C=C1\NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(CCO)NC(=O)CNC(=O)C(CCN)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCC)COC(=O)C(C(O)CCl)NC(=O)C(C(O)C(=O)O)NC1=O- InChIKey
GFIQMTUSPKSFSY-UHFFFAOYSA-N- Molecular formula
- C48H82ClN11O18
- Average molar mass
- 1,136.7 g/mol
- Monoisotopic mass
- 1,135.5527825
Overview
Syringotoxin B has been reported in Pseudomonas syringae with data available.
Names & identifiers
- Preferred name
- Syringotoxin B
- IUPAC
- 2-[(9Z)-24-(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
- English name
- Syringotoxin B
- Molecular formula
- C48H82ClN11O18
- Molecular weight
- 1136.69
Names & synonyms
Syringotoxin BSyringotoxin65547-14-02-[(9Z)-24-(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid2-((9Z)-24-(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl)-2-hydroxyacetic acidRefChem:187022SCHEMBL29380496N-(3-Hydroxymyristoyl)cyclo(L-Ser*-D-A2bu-Gly-D-Hse-L-Orn-L-aThr-2,3-didehydro-L-Abu-3-hydroxy-L-Asp-4-chloro-L-aThr-)L-Threonine, N-[(3R)-3-hydroxy-1-oxotetradecyl]-L-seryl-(2R)-2,4-diaminobutanoylglycyl-D-homoseryl-L-ornithyl-L-allothreonyl-(2Z)-2-amino-2-butenoyl-(3S)-3-hydroxy-L-α-aspartyl-4-chloro-, (9→13)-lactone
Database identifiers
- CAS
65547-14-0
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 479 Ų
- Hydrogen bond donors
- 17
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 25
- Heavy atoms
- 78
- Formal charge
- 0
- Complexity
- 2,020
Physicochemical properties
- Boiling point
- 1596.3 · 1596.3±65.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 3.07 · 3.07±0.11(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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