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Showing NP-Card for Methylajoene (NP0046200)

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Record Information
Version1.0
Created at2022-03-17 19:50:06 UTC
Updated at2022-03-17 19:50:06 UTC
NP-MRD IDNP0046200
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylajoene
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046200 (Methylajoene)


  Mrv1533007131513272D          

  4  3  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
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3D MOL for NP0046200 (Methylajoene)

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3D SDF for NP0046200 (Methylajoene)

  Mrv1533007131513272D          

  4  3  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3

> <INCHI_KEY>
QNRMTGGDHLBXQZ-UHFFFAOYSA-N

> <FORMULA>
C4H6

> <MOLECULAR_WEIGHT>
54.092

> <EXACT_MASS>
54.046950193

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.867202700094141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
buta-1,2-diene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7303659086666663

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
19.930999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-butadiene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046200 (Methylajoene)
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PDB for NP0046200 (Methylajoene)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0046200 (Methylajoene)
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SMILES for NP0046200 (Methylajoene)
CC=C=C
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INCHI for NP0046200 (Methylajoene)
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
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View in JSmol
Synonyms
ValueSource
1,2-ButadienChEBI
1,2-ButadieneChEBI
1-MethylalleneChEBI
Buta-1,2-dienChEBI
CH2=C=ch-CH3ChEBI
MethylalleneChEBI
Chemical FormulaC4H6
Average Mass54.0920 Da
Monoisotopic Mass54.04695 Da
IUPAC Namebuta-1,2-diene
Traditional Name1,2-butadiene
CAS Registry Number590-19-2
SMILES
CC=C=C
InChI Identifier
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
InChI KeyQNRMTGGDHLBXQZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic allenes. These are acyclic hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others.
KingdomOrganic compounds  
Super ClassAllenes  
ClassAcyclic allenes  
Sub ClassNot Available
Direct ParentAcyclic allenes  
Alternative Parents
Substituents
  • Acyclic allene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.3ALOGPS
logP1.73ChemAxon
logS0.27ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.93 m³·mol⁻¹ChemAxon
Polarizability6.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003640  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11535  
PDB IDNot Available
ChEBI ID39480  
Good Scents IDNot Available
References
General ReferencesNot Available