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Showing metabocard for (+/-)-1-Hepten-3-ol (HMDB0303231)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:22:28 UTC
Update Date2021-09-24 00:22:29 UTC
HMDB IDHMDB0303231
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-1-Hepten-3-ol
Description(+/-)-1-hepten-3-ol is a member of the class of 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) (+/-)-1-hepten-3-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+/-)-1-hepten-3-ol is an acrylate, green, and metallic tasting compound found in pot marjoram, which makes (+/-)-1-hepten-3-ol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303231 ((+/-)-1-Hepten-3-ol)


  Mrv0541 02241221262D          

  8  7  0  0  0  0            999 V2000
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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  2  0  0  0  0
  2  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
M  END
Download

3D MOL for HMDB0303231 ((+/-)-1-Hepten-3-ol)

HMDB0303231
     RDKit          3D
(+/-)-1-Hepten-3-ol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.8382    0.1123    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -0.2345   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.2489    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.7869    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.1483   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.1595    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.0599   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.0790   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.1258   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    0.3950    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -0.5028   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -1.2018    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.6199    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -1.0408   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    0.7666   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.6680    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.1082    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.8691   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    0.8983   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    0.8416    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.9532    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.2052   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 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
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0303231 ((+/-)-1-Hepten-3-ol)


  Mrv0541 02241221262D          

  8  7  0  0  0  0            999 V2000
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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  2  0  0  0  0
  2  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
M  END
> <DATABASE_ID>
HMDB0303231

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3

> <INCHI_KEY>
PZKFYTOLVRCMOA-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.194131396425451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hept-1-en-3-ol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.040907504333333

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.48764603257973

> <JCHEM_PKA_STRONGEST_BASIC>
-1.710703625349626

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.568799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hept-1-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303231 ((+/-)-1-Hepten-3-ol)

HMDB0303231
     RDKit          3D
(+/-)-1-Hepten-3-ol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.8382    0.1123    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -0.2345   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.2489    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.7869    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.1483   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.1595    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.0599   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.0790   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.1258   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    0.3950    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -0.5028   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -1.2018    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.6199    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -1.0408   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    0.7666   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.6680    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.1082    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.8691   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    0.8983   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    0.8416    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.9532    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.2052   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 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
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

PDB for HMDB0303231 ((+/-)-1-Hepten-3-ol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303231 ((+/-)-1-Hepten-3-ol)

COMPND    HMDB0303231
HETATM    1  C1  UNL     1      -3.838   0.112   0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.746  -0.234  -0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.444  -0.249   0.501  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.386   0.787   1.432  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.338  -0.148  -0.519  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.025  -0.159   0.167  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.142  -0.060  -0.831  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.445  -0.079  -0.054  1.00  0.00           C  
HETATM    9  H1  UNL     1      -4.791   0.126  -0.060  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.824   0.395   1.509  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.814  -0.503  -1.248  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.397  -1.202   1.066  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.008   1.620   1.061  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.402  -1.041  -1.173  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.462   0.767  -1.126  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.105   0.668   0.893  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.162  -1.108   0.723  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.147  -0.869  -1.560  1.00  0.00           H  
HETATM   19  H11 UNL     1       2.108   0.898  -1.397  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.587   0.842   0.536  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.452  -0.953   0.617  1.00  0.00           H  
HETATM   22  H14 UNL     1       4.279  -0.205  -0.776  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    5   12
CONECT    4   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0303231 ((+/-)-1-Hepten-3-ol)

CCCCC(O)C=C
Download

INCHI for HMDB0303231 ((+/-)-1-Hepten-3-ol)

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Namehept-1-en-3-ol
Traditional Namehept-1-en-3-ol
CAS Registry NumberNot Available
SMILES
CCCCC(O)C=C
InChI Identifier
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
InChI KeyPZKFYTOLVRCMOA-UHFFFAOYSA-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
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot 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
logP2.05ALOGPS
logP2.04ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)17.49ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.57 m³·mol⁻¹ChemAxon
Polarizability14.19 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]+130.39832859911
AllCCS[M+H-H2O]+126.06432859911
AllCCS[M+Na]+135.60732859911
AllCCS[M+NH4]+134.44132859911
AllCCS[M-H]-131.5432859911
AllCCS[M+Na-2H]-134.77532859911
AllCCS[M+HCOO]-138.37132859911
DeepCCS[M+H]+131.78430932474
DeepCCS[M-H]-128.99630932474
DeepCCS[M-2H]-165.36230932474
DeepCCS[M+Na]+140.01130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 10V, Positive-QTOFsplash10-00kb-9600000000-6583659c89d014e867ef2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 20V, Positive-QTOFsplash10-00kb-9200000000-176b967fe2be0181747d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 40V, Positive-QTOFsplash10-052f-9000000000-c4b0ab6dca92e919cbc82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 10V, Negative-QTOFsplash10-03di-2900000000-df9082a091ad708c4aea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 20V, Negative-QTOFsplash10-03di-8900000000-408994a743f85ff53f522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 40V, Negative-QTOFsplash10-0a4i-9000000000-360d5d4c3e5842c7816d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 10V, Positive-QTOFsplash10-0a4i-9000000000-ab124c35235cfc2c8fc42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-3cde72f8b8cd03ea672c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 40V, Positive-QTOFsplash10-0a4l-9000000000-a4d808081ad6c5c2a6492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 10V, Negative-QTOFsplash10-03di-0900000000-2e631aa336ddb3819b242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 20V, Negative-QTOFsplash10-01pk-9300000000-39c92efaf1e5a35bff472021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Hepten-3-ol 40V, Negative-QTOFsplash10-0pvi-9000000000-ed3ef0d731f052832bff2021-10-21Wishart 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 IDFDB009551
KNApSAcK IDNot Available
Chemspider ID19802
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