Lyngbyaloside B

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Basic information

Standard SMILES: CO[C@@H]1[C@@H](OC)[C@@H](O)[C@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@](C)(CC/C=C/C=C/Br)C[C@@H](O)[C@H](C)CC[C@H](O3)[C@@H]2C)O[C@H]1C
InChIKey: IFLWJWSXKDLJIN-RHAGIDFESA-N
Molecular formula: C30H49BrO10
Average molar mass: 649.6 g/mol
Monoisotopic mass: 648.25091

Overview

Lyngbyaloside B has been reported in Lyngbya with data available.

Names & identifiers

Preferred name: Lyngbyaloside B
IUPAC: (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

Names & synonyms

Lyngbyaloside BDTXSID001335426(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one(1S,5R,7R,8R,11S,12R,13S)-5-((3E,5E)-6-bromohexa-3,5-dienyl)-1,7-dihydroxy-13-((2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-5,8,12-trimethyl-4,15-dioxabicyclo(9.3.1)pentadecan-3-oneRefChem:154669DTXCID701765169478938-98-6CHEMBL450089SCHEMBL17867239(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-Bromohexa-3,5-dien-1-yl]-1,7-dihydroxy-5,8,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl 6-deoxy-3,4-di-O-methyl-alpha-L-mannopyranoside

Database identifiers

PubChem CID: 637091
DTXSID: DTXSID001335426
ChEMBL: CHEMBL450089
Nikkaji: J3.100.606F

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 133 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 10
Rotatable bonds: 8
Heavy atoms: 41
Formal charge: 0
Complexity: 900

Related reactions

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Compound notes

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