Showing Compound Card for Daminozide (CDB006309)

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Record Information
Version1.0
Created at2020-07-28 20:26:30 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006309
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDaminozide
DescriptionDaminozide belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on Daminozide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(dimethylamino)Succinamic acidChEMBL, MeSH
N-(dimethylamino)SuccinamateGenerator
Succinic acid, 2,2-dimethyl hydrazideMeSH
AlarMeSH
Alar-85MeSH
b9 RegulatorMeSH
Chemical FormulaC6H12N2O3
Average Molecular Weight160.1711
Monoisotopic Molecular Weight160.08479226
IUPAC Name3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid
Traditional Namedaminozide
CAS Registry Number1596-84-5
SMILES
CN(C)NC(=O)CCC(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
InChI KeyNOQGZXFMHARMLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Carboxylic acid hydrazide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
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-2.4ALOGPS
logP-1.3ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)4.5ChemAxon
pKa (Strongest Basic)2.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.64 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.45 m³·mol⁻¹ChemAxon
Polarizability15.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-9100000000-eeaa9443ca9163b931522014-10-20View Spectrum
Predicted GC-MSDaminozide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDaminozide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDaminozide, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDaminozide, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDaminozide, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDaminozide, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, positivesplash10-03di-0900000000-d6f240d17c5245b67c8b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, positivesplash10-0006-1900000000-04e4a466d128960515502020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, positivesplash10-0006-9200000000-d6cdef6b72ee4f5797982020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, positivesplash10-0006-9000000000-ef09b385cfcc52c6c9742020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 50V, positivesplash10-0006-9000000000-473eb50c90d24b0d94732020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0006-0900000000-d4c8585ef82a772748802020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0006-0900000000-f46d521980add5a18b802020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-0006-0900000000-8b37ae244fcb4f7ecf462020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0006-1900000000-526f8b2152e05d2756102020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, negativesplash10-0a4i-0900000000-f9911011475a9c4d8cec2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, negativesplash10-0007-5900000000-4459cd92b0b878efdbf92020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, negativesplash10-0007-9100000000-dcbb6cb3a15e20d759c92020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, negativesplash10-0006-9000000000-724c2141659d50722a652020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 50V, negativesplash10-0006-9000000000-becb9070a0b026afd99c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-f46d521980add5a18b802021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-0900000000-8b37ae244fcb4f7ecf462021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-d4c8585ef82a772748802021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-f02058ff651be72786fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0296-5900000000-57ed363e679720f218482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05di-9100000000-d59a5f871622481a3a4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-59fbd2e0fa8a23a6e5fd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9500000000-82d89da0a19635fbe87b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-303a2ac8ee27062a8c2b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8900000000-280c40121d0f531d1f4c2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qc-9200000000-8cb365608df1ffe0738c2021-10-12View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0250838
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14593
KEGG Compound IDC10996
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDaminozide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available