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Showing NP-Card for Montiporic acid B (NP0080741)

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Record Information
Version2.0
Created at2022-04-29 01:44:11 UTC
Updated at2022-04-29 01:44:11 UTC
NP-MRD IDNP0080741
Secondary Accession NumbersNone
Natural Product Identification
Common NameMontiporic acid B
Description1-Decene, also known as alpha-decene, 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. Thus, 1-decene is considered to be a hydrocarbon lipid molecule. 1-Decene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Montiporic acid B is found in Artemisia herba-alba, Elaeis guineensis, Gossypium hirsutum, Montipora digitata, Tussilago farfara and Zanthoxylum zanthoxyloides. Montiporic acid B was first documented in 2015 (PMID: 25523187). An alkene that is octadecane containing one double bond at position 1.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0080741 (Montiporic acid B)


  Mrv1533004241517122D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0080741 (Montiporic acid B)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.0224   -0.1628   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962   -0.2895    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.2520   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    0.8985    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.0756    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.1645    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    0.0047    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.2558   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.4053   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8840   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.2003   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647   -0.0264   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -0.4273    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -0.1255   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -1.2179    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.7242    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    1.8253    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.2702   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.9528    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -1.0644    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -0.3028    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -0.9625    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    0.7783    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.1157   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.6382   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    0.6360   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178    1.2541   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.8378    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.9612   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -1.7253   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 10 28  1  0
 10 29  1  0
 10 30  1  0
  9 26  1  0
  9 27  1  0
  8 24  1  0
  8 25  1  0
  7 22  1  0
  7 23  1  0
  6 20  1  0
  6 21  1  0
  5 18  1  0
  5 19  1  0
  4 16  1  0
  4 17  1  0
  3 14  1  0
  3 15  1  0
  2 13  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0080741 (Montiporic acid B)


  Mrv1533004241517122D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0080741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3

> <INCHI_KEY>
AFFLGGQVNFXPEV-UHFFFAOYSA-N

> <FORMULA>
C10H20

> <MOLECULAR_WEIGHT>
140.27

> <EXACT_MASS>
140.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.82588786587693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dec-1-ene

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
4.605424566333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.856300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0080741 (Montiporic acid B)

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PDB for NP0080741 (Montiporic acid B)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0080741 (Montiporic acid B)
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SMILES for NP0080741 (Montiporic acid B)
CCCCCCCCC=C
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INCHI for NP0080741 (Montiporic acid B)
InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3
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View in JSmol
Synonyms
ValueSource
alpha-DeceneChEBI
DecyleneChEBI
N-DecyleneChEBI
a-DeceneGenerator
Α-deceneGenerator
Chemical FormulaC10H20
Average Mass140.2700 Da
Monoisotopic Mass140.15650 Da
IUPAC Namedec-1-ene
Traditional Namedecene
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=C
InChI Identifier
InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3
InChI KeyAFFLGGQVNFXPEV-UHFFFAOYSA-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
Artemisia herba-albaLOTUS Database
Elaeis guineensisLOTUS Database
Gossypium hirsutumLOTUS Database
Montipora digitataAnimalia
Tussilago farfaraLOTUS Database
Zanthoxylum zanthoxyloidesLOTUS Database
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
logP5.63ALOGPS
logP4.61ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.86 m³·mol⁻¹ChemAxon
Polarizability19.83 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 LinkDecene  
METLIN IDNot Available
PubChem Compound13381  
PDB IDNot Available
ChEBI ID87315  
Good Scents IDNot Available
References
General References
  1. Kurada S, Alkhouri N, Fiocchi C, Dweik R, Rieder F: Review article: breath analysis in inflammatory bowel diseases. Aliment Pharmacol Ther. 2015 Feb;41(4):329-41. doi: 10.1111/apt.13050. Epub 2014  Dec 19. [PubMed:25523187  ]