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Showing NP-Card for Pent-cis-2-en-1-ol (NP0046461)

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Record Information
Version2.0
Created at2022-03-17 20:01:27 UTC
Updated at2022-03-17 20:01:27 UTC
NP-MRD IDNP0046461
Secondary Accession NumbersNone
Natural Product Identification
Common NamePent-cis-2-en-1-ol
Description(E)-2-Penten-1-ol, also known as 2-(e)-penten-1-ol or pent-2(e)-enol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (e)-2-penten-1-ol is considered to be a fatty alcohol lipid molecule (E)-2-Penten-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (E)-2-Penten-1-ol is found, on average, in the highest concentration within tea and peppermints (E)-2-Penten-1-ol has also been detected, but not quantified in, spearmints and watermelons. Pent-cis-2-en-1-ol is found in Mangifera indica , Perilla frutescens and Prunus avium . This could make (e)-2-penten-1-ol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046461 (Pent-cis-2-en-1-ol)


  Mrv0541 05061306012D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    0.0000    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for NP0046461 (Pent-cis-2-en-1-ol)

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3D SDF for NP0046461 (Pent-cis-2-en-1-ol)

  Mrv0541 05061306012D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    0.0000    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-

> <INCHI_KEY>
BTSIZIIPFNVMHF-ARJAWSKDSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.32067693594698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-pent-2-en-1-ol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0438764143333328

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081479856856795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257607106108376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
27.6985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-pent-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046461 (Pent-cis-2-en-1-ol)
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PDB for NP0046461 (Pent-cis-2-en-1-ol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -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  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0046461 (Pent-cis-2-en-1-ol)
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SMILES for NP0046461 (Pent-cis-2-en-1-ol)
CC\C=C/CO
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INCHI for NP0046461 (Pent-cis-2-en-1-ol)
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-
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Synonyms
ValueSource
(e)-2-PentenolHMDB
2-(e)-Penten-1-olHMDB
2-Penten-1-olHMDB
Pent-2(e)-enolHMDB
trans-2-PentenolHMDB
Chemical FormulaC5H10O
Average Mass86.1323 Da
Monoisotopic Mass86.07316 Da
IUPAC Name(2Z)-pent-2-en-1-ol
Traditional Name(2Z)-pent-2-en-1-ol
CAS Registry Number1576-96-1
SMILES
CC\C=C/CO
InChI Identifier
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-
InChI KeyBTSIZIIPFNVMHF-ARJAWSKDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. italicaFooDB
Carthamus tinctoriusFooDB
Citrullus lanatusFooDB
Mangifera indicaPlant
Mentha spicataFooDB
Mentha x piperitaFooDB
Perilla frutescensLOTUS Database
Prunus aviumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentPrimary alcohols  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP1.2ALOGPS
logP1.04ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.7 m³·mol⁻¹ChemAxon
Polarizability10.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031604  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004560  
KNApSAcK IDNot Available
Chemspider ID4517028  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364919  
PDB IDNot Available
ChEBI ID89943  
Good Scents IDNot Available
References
General ReferencesNot Available