[3-[[(2R,5R,11S,12S,15R,18R,21S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Basic information
- Standard SMILES
CC(C)C1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(O)COS(=O)(=O)O)[C@H](C)OC1=O- InChIKey
XYLRPTCPMWMQJO-DTZDLPBWSA-N- Molecular formula
- C42H59N9O15S
- Average molar mass
- 962 g/mol
- Monoisotopic mass
- 961.38513338
Overview
Micropeptin 90 has been reported in Cyanobacterium and Microcystis with data available.
Names & identifiers
- Preferred name
- [3-[[(2R,5R,11S,12S,15R,18R,21S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
- IUPAC
- [3-[[(2R,5R,11S,12S,15R,18R,21S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Names & synonyms
micropeptin 90
Database identifiers
- PubChem CID
- 155802433
- DTXSID
DTXSID201319539- ChEMBL
CHEMBL552944
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 380 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 14
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,880
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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