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Showing NP-Card for 4-penten-2-ol (NP0256873)

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Record Information
Version2.0
Created at2022-09-07 21:50:19 UTC
Updated at2022-09-07 21:50:19 UTC
NP-MRD IDNP0256873
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-penten-2-ol
Description4-PENTEN-2-OL belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 4-penten-2-ol is found in Sphagneticola trilobata. 4-penten-2-ol was first documented in 2011 (PMID: 22017090). Based on a literature review a small amount of articles have been published on 4-PENTEN-2-OL (PMID: 35724749) (PMID: 32402569) (PMID: 31374298) (PMID: 28328644).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0256873 (4-penten-2-ol)


  Mrv1652309072223502D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0256873 (4-penten-2-ol)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.5595   -0.1696   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.5905   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.0599    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    0.3475   -0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0365   -0.2984    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    0.0310   -1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.2450   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.2990   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    1.6773   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.1586    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.3081    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.4551   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    0.4128    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -0.5913    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -1.2221   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -0.3762   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  5 13  1  0
  5 14  1  0
  5 15  1  0
  4 12  1  6
  6 16  1  0
  3 10  1  0
  3 11  1  0
  2  9  1  0
  1  7  1  0
  1  8  1  0
M  END
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3D SDF for NP0256873 (4-penten-2-ol)


  Mrv1652309072223502D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3

> <INCHI_KEY>
ZHZCYWWNFQUZOR-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.134

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.138593917946597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-4-en-2-ol

> <JCHEM_LOGP>
0.9179089843333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78317197358883

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5814405787522459

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.5978

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-penten-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0256873 (4-penten-2-ol)

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PDB for NP0256873 (4-penten-2-ol)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0256873 (4-penten-2-ol)
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SMILES for NP0256873 (4-penten-2-ol)
CC(O)CC=C
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INCHI for NP0256873 (4-penten-2-ol)
InChI=1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H10O
Average Mass86.1340 Da
Monoisotopic Mass86.07316 Da
IUPAC Namepent-4-en-2-ol
Traditional Name4-penten-2-ol
CAS Registry NumberNot Available
SMILES
CC(O)CC=C
InChI Identifier
InChI=1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3
InChI KeyZHZCYWWNFQUZOR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sphagneticola trilobataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot 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
logP0.92ChemAxon
pKa (Strongest Acidic)17.78ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.6 m³·mol⁻¹ChemAxon
Polarizability10.14 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 ID11746  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12247  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Api AM, Belsito D, Botelho D, Bruze M, Burton GA Jr, Cancellieri MA, Chon H, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Jones L, Joshi K, Kumar M, Lapczynski A, Lavelle M, Lee I, Liebler DC, Moustakas H, Na M, Penning TM, Ritacco G, Romine J, Sadekar N, Schultz TW, Selechnik D, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y: Update to RIFM fragrance ingredient safety assessment, 3,3-dimethyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol, CAS Registry Number 107898-54-4. Food Chem Toxicol. 2022 Sep;167 Suppl 1:113247. doi: 10.1016/j.fct.2022.113247.  Epub 2022 Jun 18. [PubMed:35724749  ] 
  2. Api AM, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Lapczynski A, Lavelle M, Liebler DC, Na M, Penning TM, Ritacco G, Rodriguez-Ropero F, Romine J, Sadekar N, Schultz TW, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y: Corrigendum to "RIFM fragrance ingredient safety assessment, 3,3-dimethyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol, CAS Registry Number 107898-54-4" [Food Chem. Toxicol. 134 (Suppl. 1) (2019) 110715]. Food Chem Toxicol. 2020 Jul 15;141 Suppl 1:111412. doi:  10.1016/j.fct.2020.111412. Epub 2020 May 10. [PubMed:32402569  ] 
  3. Api AM, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Lapczynski A, Lavelle M, Liebler DC, Na M, O'Brien D, Patel A, Penning TM, Ritacco G, Rodriguez-Ropero F, Romine J, Sadekar N, Salvito D, Schultz TW, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, 3,3-dimethyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol, CAS Registry Number 107898-54-4. Food Chem Toxicol. 2019 Dec;134 Suppl 1:110715. doi: 10.1016/j.fct.2019.110715.  Epub 2019 Jul 30. [PubMed:31374298  ] 
  4. Hall G, Alenljung S, Forsgren-Brusk U: Identification of Key Odorants in Used Disposable Absorbent Incontinence Products. J Wound Ostomy Continence Nurs. 2017 May/Jun;44(3):269-276. doi:  10.1097/WON.0000000000000325. [PubMed:28328644  ] 
  5. Cilek JE, Ikediobi CO, Hallmon CF, Johnson R, Onyeozili EN, Farah SM, Mazu T, Latinwo LM, Ayuk-Takem L, Berniers UR: Semi-field evaluation of several novel alkenol analogs of 1-octen-3-ol as attractants to adult Aedes albopictus and Culex quinquefasciatus. J Am Mosq Control Assoc. 2011 Sep;27(3):256-62. doi: 10.2987/10-6097.1. [PubMed:22017090  ] 
  6. LOTUS database [Link]