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Showing metabocard for 3-penten-2-ol (HMDB0303830)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:58:00 UTC
Update Date2021-09-24 04:58:00 UTC
HMDB IDHMDB0303830
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-penten-2-ol
Description(3E)-pent-3-en-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). Based on a literature review very few articles have been published on (3E)-pent-3-en-2-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303830 (3-penten-2-ol)


  Mrv1533007131513562D          

  8  7  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
    0.0000   -1.4289    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
   -1.2375   -0.7145    0.0000 O   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  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303830 (3-penten-2-ol)

HMDB0303830
     RDKit          3D
3-penten-2-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4324    0.0980   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.0989   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    0.2445    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.2552    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -0.3494   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -0.3935    1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -0.2973    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.1686   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.4803   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.0215   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.3663    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    1.3252    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.3263   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -1.3534   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.3470   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.6405    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0303830 (3-penten-2-ol)


  Mrv1533007131513562D          

  8  7  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
    0.0000   -1.4289    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
   -1.2375   -0.7145    0.0000 O   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  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303830

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
GJYMQFMQRRNLCY-ONEGZZNKSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.134

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.341492410249183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-pent-3-en-2-ol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.015882774

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.069589045787403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.89356175137259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
27.5163

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-penten-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303830 (3-penten-2-ol)

HMDB0303830
     RDKit          3D
3-penten-2-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4324    0.0980   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.0989   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    0.2445    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.2552    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -0.3494   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -0.3935    1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -0.2973    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.1686   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.4803   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.0215   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.3663    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    1.3252    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.3263   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -1.3534   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.3470   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.6405    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
Download

PDB for HMDB0303830 (3-penten-2-ol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   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      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    2    4    6                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303830 (3-penten-2-ol)

COMPND    HMDB0303830
HETATM    1  C1  UNL     1       2.432   0.098  -0.393  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.953   0.099  -0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.228   0.245   0.584  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.279   0.255   0.548  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.796  -0.349  -0.736  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.758  -0.394   1.663  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.725  -0.297   0.617  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.781   1.169  -0.391  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.922  -0.480  -1.196  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.523  -0.022  -1.484  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.648   0.366   1.575  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.570   1.325   0.579  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.489   0.326  -1.563  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.398  -1.353  -0.923  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.899  -0.347  -0.667  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.024  -0.641   2.289  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3   10
CONECT    3    4   11
CONECT    4    5    6   12
CONECT    5   13   14   15
CONECT    6   16
END
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SMILES for HMDB0303830 (3-penten-2-ol)

[H]\C(C)=C(\[H])C(C)O
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INCHI for HMDB0303830 (3-penten-2-ol)

InChI=1S/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3/b4-3+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H10O
Average Molecular Weight86.134
Monoisotopic Molecular Weight86.073164942
IUPAC Name(3E)-pent-3-en-2-ol
Traditional Name3-penten-2-ol
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C(C)O
InChI Identifier
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3/b4-3+
InChI KeyGJYMQFMQRRNLCY-ONEGZZNKSA-N
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
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.2ALOGPS
logP1.02ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)17.07ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.52 m³·mol⁻¹ChemAxon
Polarizability10.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+122.66432859911
AllCCS[M+H-H2O]+118.13632859911
AllCCS[M+Na]+128.11432859911
AllCCS[M+NH4]+126.89332859911
AllCCS[M-H]-129.08232859911
AllCCS[M+Na-2H]-133.71132859911
AllCCS[M+HCOO]-138.8132859911
DeepCCS[M+H]+128.90930932474
DeepCCS[M-H]-126.48730932474
DeepCCS[M-2H]-162.61730932474
DeepCCS[M+Na]+137.23330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 10V, Positive-QTOFsplash10-014i-9000000000-395d59cead8bc291ab4e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 20V, Positive-QTOFsplash10-014i-9000000000-7c014fcad5dba229dc1a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 40V, Positive-QTOFsplash10-014l-9000000000-a353339ec5992e3da5992019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 10V, Negative-QTOFsplash10-000i-9000000000-17a24a17a0544262816b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 20V, Negative-QTOFsplash10-00kr-9000000000-e59df21e78d485c2e2812019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 40V, Negative-QTOFsplash10-014i-9000000000-b95939c33f6054ef64692019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 20V, Negative-QTOFsplash10-000i-9000000000-9e3924dd1cb46aa8d81b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 40V, Negative-QTOFsplash10-0gb9-9000000000-651f1d05d9455c97ef502021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 10V, Positive-QTOFsplash10-014i-9000000000-1d265d42e3067be2bd492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 20V, Positive-QTOFsplash10-00kf-9000000000-6e0d40c8ff61181edbb22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-penten-2-ol 40V, Positive-QTOFsplash10-0006-9000000000-f10b71c63d2e31488c3b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029631
KNApSAcK IDNot Available
Chemspider ID4518138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available