fumonisin B6
PubChem CID
122391318
Structure
Molecular Formula
Synonyms
- fumonisin B6
- CHEBI:134060
- DTXSID301017958
- (2R,2'R)-2,2'-{[(5R,6R,7S,9S,18R,19S)-19-amino-16,17,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid
- 1206782-60-6
Molecular Weight
721.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2016-12-01
- Modify:2025-01-18
Description
Fumonisin B6 is a fumonisin with formula C34H59NO14, originally isolated from Aspergillus niger and also found in unprocessed coffee beans. It has a role as an Aspergillus metabolite. It is a fumonisin, a triol and a primary amino compound.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(2R)-2-[2-[(5R,6R,7S,9S,18R,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C34H59NO15/c1-5-6-12-20(3)32(50-29(42)18-23(34(47)48)16-27(39)40)25(49-28(41)17-22(33(45)46)15-26(37)38)14-19(2)11-9-7-8-10-13-24(36)31(44)30(43)21(4)35/h19-25,30-32,36,43-44H,5-18,35H2,1-4H3,(H,37,38)(H,39,40)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24?,25-,30+,31?,32+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WQXBMSIHHKRGPX-TWFRCCRHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCC(C([C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C34H59NO15
Computed by PubChem 2.1 (PubChem release 2019.06.18)
1206782-60-6
fumonisin B6
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
721.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
721.38847018 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
721.38847018 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
289 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1070
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEBI
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Metabolomics Workbench
- Natural Product Activity and Species Source (NPASS)
- Wikidatafumonisin B6https://www.wikidata.org/wiki/Q106029592
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlfumonisin B6https://www.ncbi.nlm.nih.gov/mesh/67548017
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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