Basic information
- Standard SMILES
C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O- InChIKey
XUJFVYZYMHMSRZ-CANMJJLKSA-N- Molecular formula
- C50H67N7O13
- Average molar mass
- 974.1 g/mol
- Monoisotopic mass
- 973.47968522
Overview
XUJFVYZYMHMSRZ-CANMJJLKSA-N has been reported in Microcystis aeruginosa with data available.
Names & identifiers
- Preferred name
- (D-Asp3,Dha7)MC-LY
- IUPAC
- (5R,8S,11R,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Names & synonyms
[D-Asp3,Dha7]MC-LY(D-Asp3,Dha7)MC-LYRefChem:21033015-(4-hydroxybenzyl)-8-isobutyl-18-((1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acidNS00114426
Database identifiers
- PubChem CID
- 155802427
- DTXSID
DTXSID101334726
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 308 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 70
- Formal charge
- 0
- Complexity
- 1,920
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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