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Showing metabocard for 1-Heptanol (HMDB0031479)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:34 UTC
Update Date2023-02-21 17:20:37 UTC
HMDB IDHMDB0031479
Secondary Accession Numbers
  • HMDB31479
Metabolite Identification
Common Name1-Heptanol
Description1-Heptanol is found in alcoholic beverages. 1-Heptanol is found in a few essential oils, e.g. Rosa rugosa. Also present in roasted peanut, roasted filbert, plum brandy, rice bran, cooked rice, peated malt, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple and plum. 1-Heptanol is a flavouring ingredient.1-Heptanol is an alcohol with a seven carbon chain and the structural formula of CH3(CH2)6OH. It is a clear colorless liquid that is very slightly soluble in water, but miscible with ether and ethanol
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031479 (1-Heptanol)

  Mrv1652303202018592D          

  8  7  0  0  0  0            999 V2000
    1.0461    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
    2.4750    1.4289    0.0000 C   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
    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 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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031479 (1-Heptanol)

HMDB0031479
     RDKit          3D
1-Heptanol
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.1593    0.4504   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.1048    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.8104    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.1384    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -0.5931    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.4287   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -0.1903   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.7271   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.3153   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.1446   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.0486   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.8748    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.6587    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0876    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.7405   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    0.9445    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.4832   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -1.0184    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.4383   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.8389   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.2822    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -1.0535   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5252    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.6070   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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3D SDF for HMDB0031479 (1-Heptanol)

  Mrv1652303202018592D          

  8  7  0  0  0  0            999 V2000
    1.0461    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
    2.4750    1.4289    0.0000 C   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
    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 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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031479

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

> <INCHI_KEY>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.2013

> <EXACT_MASS>
116.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.334048406473139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-1-ol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.139027941

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942822143063

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594095946238

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.9379

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031479 (1-Heptanol)

HMDB0031479
     RDKit          3D
1-Heptanol
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.1593    0.4504   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.1048    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.8104    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.1384    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -0.5931    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.4287   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -0.1903   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.7271   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.3153   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.1446   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.0486   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.8748    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.6587    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0876    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.7405   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    0.9445    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.4832   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -1.0184    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.4383   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.8389   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.2822    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -1.0535   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5252    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.6070   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0031479 (1-Heptanol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   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       5.954   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  O   UNK     0      11.288   3.437   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    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 HMDB0031479 (1-Heptanol)

COMPND    HMDB0031479
HETATM    1  C1  UNL     1       3.159   0.450  -0.819  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.800  -0.105   0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.483  -0.810   0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.367   0.138   0.175  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.969  -0.593   0.225  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.015   0.429  -0.171  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.394  -0.190  -0.157  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.367   0.727  -0.517  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.533  -0.315  -1.531  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.037   1.145  -0.660  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.390   1.049  -1.307  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.586  -0.875   0.773  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.866   0.659   1.292  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.294  -1.088   1.627  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.448  -1.741  -0.012  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.318   0.945   0.906  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.478   0.483  -0.880  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.170  -1.018   1.224  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.990  -1.438  -0.489  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.746   0.839  -1.159  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.031   1.282   0.535  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.360  -1.054  -0.870  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.589  -0.525   0.881  1.00  0.00           H  
HETATM   24  H16 UNL     1      -4.127   1.607  -0.141  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8   24
END
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SMILES for HMDB0031479 (1-Heptanol)

CCCCCCCO
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INCHI for HMDB0031479 (1-Heptanol)

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC7H16O
Average Molecular Weight116.2013
Monoisotopic Molecular Weight116.120115134
IUPAC Nameheptan-1-ol
Traditional Nameheptanol
CAS Registry Number111-70-6
SMILES
CCCCCCCO
InChI Identifier
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI KeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-34.1 °CNot Available
Boiling Point175.00 to 176.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.67 mg/mL at 25 °CNot Available
LogP2.62Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
Associated Disorders and Diseases
Disease References
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008053
KNApSAcK IDC00035700
Chemspider ID7837
KEGG Compound IDNot Available
BioCyc IDCPD-9057
BiGG IDNot Available
Wikipedia Link1-Heptanol
METLIN IDNot Available
PubChem Compound8129
PDB IDHE4
ChEBI ID43003
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1014251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.