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Showing NP-Card for (Z,Z)-Marticaria ester (NP0050207)

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Record Information
Version1.0
Created at2022-04-27 20:48:06 UTC
Updated at2022-04-27 20:48:06 UTC
NP-MRD IDNP0050207
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z,Z)-Marticaria ester
DescriptionCis-but-2-ene, also known as (2Z)-2-butene or beta-cis-butylene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. These gases are colourless, but do have distinct odours, and are highly flammable. There are also cyclic alkenes with four carbon atoms overall such as cyclobutene and two isomers of methylcyclopropene, but they do not have the formula C4H8 and are not discussed here. Cis-but-2-ene is possibly neutral. Butyl rubber is made by cationic polymerisation of isobutylene with about 2 - 7% isoprene. They are used in the production of synthetic rubber. Among the molecules which have the chemical formula C4H8 four isomers are alkenes. (Z,Z)-Marticaria ester is found in Conyza canadensis , Grindelia paludosa, Solidago altissima and Solidago virgaurea var.leiocarpa . The word butene may refer to any of the individual compounds, or to a mixture of them.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0050207 ((Z,Z)-Marticaria ester)


  Mrv1572004191601162D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0050207 ((Z,Z)-Marticaria ester)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.4223   -0.4428    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.8028   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    0.8182   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.3823    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.8937    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.1941   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.2042    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.7303   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    1.7433   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.2450    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -0.1143    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.6181   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  2  8  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for NP0050207 ((Z,Z)-Marticaria ester)


  Mrv1572004191601162D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(/[H])C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-

> <INCHI_KEY>
IAQRGUVFOMOMEM-ARJAWSKDSA-N

> <FORMULA>
C4H8

> <MOLECULAR_WEIGHT>
56.108

> <EXACT_MASS>
56.062600258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.461273008965056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-ene

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.880078906

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-2-butene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0050207 ((Z,Z)-Marticaria ester)

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PDB for NP0050207 ((Z,Z)-Marticaria ester)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   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
HETATM    5  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4    5                                                  
CONECT    4    2    3    6                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0050207 ((Z,Z)-Marticaria ester)
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SMILES for NP0050207 ((Z,Z)-Marticaria ester)
[H]\C(C)=C(/[H])C
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INCHI for NP0050207 ((Z,Z)-Marticaria ester)
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-
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View in JSmol
Synonyms
ValueSource
(2Z)-2-ButeneChEBI
(Z)-2-ButeneChEBI
(Z)-2-C4H8ChEBI
(Z)-But-2-eneChEBI
beta-cis-ButyleneChEBI
cis-1,2-DimethylethyleneChEBI
cis-2-ButeneChEBI
cis-But-2-enChEBI
cis-ButeneChEBI
cis-ButyleneChEBI
High-boiling butene-2ChEBI
b-cis-ButyleneGenerator
Β-cis-butyleneGenerator
Chemical FormulaC4H8
Average Mass56.1080 Da
Monoisotopic Mass56.06260 Da
IUPAC Name(2Z)-but-2-ene
Traditional Namecis-2-butene
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(/[H])C
InChI Identifier
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-
InChI KeyIAQRGUVFOMOMEM-ARJAWSKDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Erigeron canadensisPlant
Grindelia paludosaPlant
Solidago canadensis var. scabraPlant
Solidago virgaurea var.leiocarpaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassUnsaturated aliphatic hydrocarbons  
Direct ParentUnsaturated aliphatic hydrocarbons  
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Alkene
    • 

  • Acyclic olefin
    • 

  • 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
logP2.32ALOGPS
logP1.88ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.32 m³·mol⁻¹ChemAxon
Polarizability7.46 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButene  
METLIN IDNot Available
PubChem Compound5287573  
PDB IDNot Available
ChEBI ID48366  
Good Scents IDNot Available
References
General ReferencesNot Available