Nummularine B (CHEM023064)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:48:38 UTC
Update Date2016-11-09 01:17:37 UTC
Accession NumberCHEM023064
Identification
Common NameNummularine B
ClassSmall Molecule
DescriptionThe simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acide formiqueChEBI
AmeisensaeureChEBI
Aminic acidChEBI
BilorinChEBI
Formylic acidChEBI
H-COOHChEBI
HCO2HChEBI
HCOOHChEBI
Hydrogen carboxylic acidChEBI
Methanoic acidChEBI
Methoic acidChEBI
AminateGenerator
FormylateGenerator
Hydrogen carboxylateGenerator
MethanoateGenerator
MethoateGenerator
FormateGenerator
Add-FHMDB
AmeisensaureHMDB
Collo-bueglattHMDB
Collo-didaxHMDB
FormiraHMDB
FormisotonHMDB
Methanoic acid monomerHMDB
MyrmicylHMDB
Sodium formateHMDB
SybestHMDB
Wonderbond hardener m 600lHMDB
Calcium formateHMDB
Cobalt(II) formate dihydrateHMDB
Formic acid, aluminum saltHMDB
Formic acid, copper saltHMDB
Formic acid, cromium (+3) saltHMDB
Lithium formateHMDB
Ammonium formateHMDB
Formic acid, ammonium (4:1) saltHMDB
Formic acid, ammonium saltHMDB
Formic acid, calcium saltHMDB
Formic acid, copper (+2) saltHMDB
Formic acid, lead (+2) saltHMDB
Formic acid, lead saltHMDB
Formic acid, nickel saltHMDB
Formic acid, potassium saltHMDB
Formic acid, strontium saltHMDB
MafusolHMDB
Ammonium tetraformateHMDB
Formic acid, 14C-labeledHMDB
Formic acid, cobalt (+2) saltHMDB
Formic acid, copper, ammonium saltHMDB
Formic acid, sodium saltHMDB
Formic acid, sodium salt, 14C-labeledHMDB
Formic acid, ammonium (2:1) saltHMDB
Formic acid, cadmium saltHMDB
Formic acid, cesium saltHMDB
Formic acid, copper, nickel saltHMDB
Formic acid, cromium (+3), sodium (4:1:1) saltHMDB
Formic acid, lithium saltHMDB
Formic acid, magnesium saltHMDB
Formic acid, nickel (+2) saltHMDB
Formic acid, rubidium saltHMDB
Formic acid, sodium salt, 13C-labeledHMDB
Formic acid, thallium (+1) saltHMDB
Formic acid, zinc saltHMDB
Nickel formate dihydrateHMDB
Aluminum formateHMDB
Potassium formateHMDB
Strontium formateHMDB
Lead formateHMDB
Nickel formateHMDB
Chromic formateHMDB
Cobaltous formateHMDB
Cupric formateHMDB
Magnesium formateHMDB
Zinc formateHMDB
Daechuine S27HMDB
N-Demethylamphibine HHMDB
N-{1-[(13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propanimidateGenerator
Chemical FormulaC32H41N5O6
Average Molecular Mass591.698 g/mol
Monoisotopic Mass591.306 g/mol
CAS Registry Number53947-96-9
IUPAC Name(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid
Traditional Name(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid
SMILESCNC(C)C(\O)=N\C(C(C)C)C(=O)N1CCC2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)/C(CC3=CC=CC=C3)\N=C(O)/C12
InChI IdentifierInChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13+
InChI KeyZAVCUVYFGQXSRX-FYWRMAATSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP2.83ALOGPS
logP1.28ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
pKa (Strongest Basic)8.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.57 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity162.2 m³·mol⁻¹ChemAxon
Polarizability61.95 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9100010000-31441aa026c009d8ce17Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a6u-9000002000-549d17e94222d2cddecbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6100390000-6371c4700b5c7751cd0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100010000-966508f98f3eb69ad7a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9621000000-db4763ff86de4371920bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1223190000-80623fce7a720fa87da6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5c-5203890000-135b60d4a55129529d0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9410310000-ba4bbcfcb1d5cd304676Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB01942
HMDB IDHMDB0000142
FooDB IDFDB012804
Phenol Explorer IDNot Available
KNApSAcK IDC00001182
BiGG ID33693
BioCyc IDFORMATE
METLIN ID3202
PDB IDNot Available
Wikipedia LinkFormic_acid
Chemspider ID278
ChEBI ID30751
PubChem Compound ID284
Kegg Compound IDC00058
YMDB IDYMDB00385
ECMDB IDECMDB00142
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14637377
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12. https://www.ncbi.nlm.nih.gov/pubmed/?term=22080171
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22280475
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22304812
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22385261
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=22447125
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=22483350
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=22499553
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=22540994
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=22606986
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=22622393
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=3946945
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=7361809
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25. Sundekilde UK, Gustavsson F, Poulsen NA, Glantz M, Paulsson M, Larsen LB, Bertram HC: Association between the bovine milk metabolome and rennet-induced coagulation properties of milk. J Dairy Sci. 2014 Oct;97(10):6076-84. doi: 10.3168/jds.2014-8304. Epub 2014 Jul 30.
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48. Gupta A, Dwivedi M, Mahdi AA, Khetrapal CL, Bhandari M: Broad identification of bacterial type in urinary tract infection using (1)h NMR spectroscopy. J Proteome Res. 2012 Mar 2;11(3):1844-54. doi: 10.1021/pr2010692. Epub 2012 Jan 31.