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Record Information
Version2.0
Created at2021-01-06 08:25:16 UTC
Updated at2021-07-15 17:41:26 UTC
NP-MRD IDNP0023321
Secondary Accession NumbersNone
Natural Product Identification
Common NameFumonisin C3
Provided ByNPAtlasNPAtlas Logo
Description Fumonisin C3 is found in Fusarium oxysporum. Fumonisin C3 was first documented in 1996 (PMID: 8946739). Based on a literature review very few articles have been published on 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid.
Structure
Thumb
Synonyms
ValueSource
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl}oxy)-2-oxoethyl]butanedioateGenerator
Chemical FormulaC33H57NO14
Average Mass691.8120 Da
Monoisotopic Mass691.37791 Da
IUPAC Name(2R)-2-(2-{[(5R,6R,7R,9R,11R,18R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy}-2-oxoethyl)butanedioic acid
Traditional Name(2R)-2-(2-{[(5R,6R,7R,9R,11R,18R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy}-2-oxoethyl)butanedioic acid
CAS Registry NumberNot Available
SMILES
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)CN)OC(=O)CC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)
InChI KeyLTKGSCNZLUASHU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fusarium oxysporumNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.48ALOGPS
logP0.38ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)9.59ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area268.28 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity169.66 m³·mol⁻¹ChemAxon
Polarizability74.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA015448
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8970060
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10794752
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Seo JA, Kim JC, Lee YW: Isolation and characterization of two new type C fumonisins produced by Fusarium oxysporum. J Nat Prod. 1996 Nov;59(11):1003-5. doi: 10.1021/np960234p. [PubMed:8946739 ]