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Showing metabocard for (E)-2-Penten-1-ol (HMDB0031604)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:18 UTC
Update Date2023-02-21 17:20:58 UTC
HMDB IDHMDB0031604
Secondary Accession Numbers
  • HMDB31604
Metabolite Identification
Common Name(E)-2-Penten-1-ol
Description(E)-2-Penten-1-ol, also known as cis-pent-2-en-1-ol or 2-(Z)-pentenol, 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 (E)-2-Penten-1-ol is a green tasting compound (E)-2-Penten-1-ol has been detected, but not quantified in, asparagus (Asparagus officinalis) and broccolis (Brassica oleracea var. italica). This could make (e)-2-penten-1-ol a potential biomarker for the consumption of these foods (E)-2-Penten-1-ol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (E)-2-Penten-1-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031604 ((E)-2-Penten-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 HMDB0031604 ((E)-2-Penten-1-ol)

HMDB0031604
     RDKit          3D
(E)-2-Penten-1-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.2754   -0.1379   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.3005   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.8495    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.3156    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -0.8479    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.4407   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.1694    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -0.1090   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.4955    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.1477   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.5283   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    1.7332    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.7862    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.4191   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.5187    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    0.5429   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0031604 ((E)-2-Penten-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>
HMDB0031604

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0031604 ((E)-2-Penten-1-ol)

HMDB0031604
     RDKit          3D
(E)-2-Penten-1-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.2754   -0.1379   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.3005   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.8495    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.3156    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -0.8479    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.4407   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.1694    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -0.1090   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.4955    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.1477   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.5283   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    1.7332    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.7862    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.4191   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.5187    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    0.5429   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0031604 ((E)-2-Penten-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 HMDB0031604 ((E)-2-Penten-1-ol)

COMPND    HMDB0031604
HETATM    1  C1  UNL     1      -2.275  -0.138  -0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.881   0.301  -0.725  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.116   0.849   0.385  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.007   0.316   0.756  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.661  -0.848   0.171  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.933  -0.441  -0.299  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.234  -1.169   0.127  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.011  -0.109  -1.064  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.607   0.495   0.614  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.104   1.148  -1.428  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.477  -0.528  -1.282  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.493   1.733   0.922  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.535   0.786   1.608  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.125  -1.419  -0.574  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.936  -1.519   1.046  1.00  0.00           H  
HETATM   16  H10 UNL     1       3.001   0.543  -0.305  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4   12
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6   16
END
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SMILES for HMDB0031604 ((E)-2-Penten-1-ol)

CC\C=C/CO
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INCHI for HMDB0031604 ((E)-2-Penten-1-ol)

InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2Z)-2-Penten-1-olChEBI
(2Z)-Penten-1-olChEBI
(Z)-2-PentenolChEBI
(Z)-Pent-2-en-1-olChEBI
2-(Z)-PentenolChEBI
cis-2-Penten-1-olChEBI
cis-2-PentenolChEBI
cis-Pent-2-en-1-olChEBI
cis-Pent-2-ene-1-olChEBI
(e)-2-PentenolHMDB
2-(e)-Penten-1-olHMDB
2-Penten-1-olHMDB
Pent-2(e)-enolHMDB
trans-2-PentenolHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
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
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point138.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility45720 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.146 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008237
KNApSAcK IDC00055766
Chemspider ID4517028
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364919
PDB IDNot Available
ChEBI ID145352
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .