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Showing metabocard for Heptyl formate (HMDB0034459)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:08 UTC
Update Date2023-02-21 17:24:17 UTC
HMDB IDHMDB0034459
Secondary Accession Numbers
  • HMDB34459
Metabolite Identification
Common NameHeptyl formate
DescriptionHeptyl formate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Heptyl formate is an apple, cucumber, and floral tasting compound. Based on a literature review a small amount of articles have been published on Heptyl formate.
Structure
Data?1677000257
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034459 (Heptyl formate)

  Mrv0541 05061307502D          

 10  9  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034459 (Heptyl formate)

HMDB0034459
     RDKit          3D
Heptyl formate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.7497    1.5941   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.3182    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.4698   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -1.7115   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.3914    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.5425   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.2967    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    0.4658    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    1.7560   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2152   -0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.3308    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    1.3634   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    2.0452   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.6514    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -0.3242    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -0.7689   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.1490   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -2.2749   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -2.3955    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.8799    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -2.3205    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.0844   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    0.3611   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    0.1235    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.2994    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    2.3858   -0.7161 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
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0034459 (Heptyl formate)

  Mrv0541 05061307502D          

 10  9  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034459

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3

> <INCHI_KEY>
XEAMDSXSXYAICO-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.515044554772558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptyl formate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.5314546433333334

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816465894133747

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.5989

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid, heptyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034459 (Heptyl formate)

HMDB0034459
     RDKit          3D
Heptyl formate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.7497    1.5941   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.3182    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.4698   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -1.7115   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.3914    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.5425   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.2967    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    0.4658    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    1.7560   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2152   -0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.3308    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    1.3634   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    2.0452   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.6514    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -0.3242    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -0.7689   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.1490   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -2.2749   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -2.3955    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.8799    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -2.3205    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.0844   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    0.3611   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    0.1235    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.2994    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    2.3858   -0.7161 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
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0034459 (Heptyl formate)

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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.946  -3.231   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.278  -3.231   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   10                                                       
CONECT    8    9   10                                                       
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0034459 (Heptyl formate)

COMPND    HMDB0034459
HETATM    1  C1  UNL     1      -2.750   1.594  -0.048  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.022   0.318   0.377  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.571  -0.470  -0.828  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.883  -1.712  -0.387  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.314  -1.391   0.452  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.322  -0.543  -0.310  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.476  -0.297   0.627  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.514   0.466   0.117  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.308   1.756  -0.306  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.143   2.215  -0.212  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.756   2.331   0.778  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.798   1.363  -0.303  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.283   2.045  -0.947  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.137   0.651   0.992  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.716  -0.324   0.957  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.541  -0.769  -1.344  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.969   0.149  -1.525  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.546  -2.275  -1.300  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.590  -2.395   0.160  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.057  -0.880   1.384  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.873  -2.320   0.748  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.682  -1.084  -1.207  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.810   0.361  -0.626  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.070   0.123   1.592  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.880  -1.299   0.906  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.113   2.386  -0.716  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9
CONECT    9   10   10   26
END
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SMILES for HMDB0034459 (Heptyl formate)

CCCCCCCOC=O
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INCHI for HMDB0034459 (Heptyl formate)

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Heptyl formic acidGenerator
FEMA 2552HMDB
Formic acid, heptyl esterHMDB
Heptanol, formateHMDB
Heptyl alcohol formateHMDB
Heptyl alcohol, formateHMDB
Heptyl methanoteHMDB
Methanoic acid, heptyl esterHMDB
N-Heptyl formateHMDB
N-Heptyl methanoateHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Nameheptyl formate
Traditional Nameformic acid, heptyl ester
CAS Registry Number112-23-2
SMILES
CCCCCCCOC=O
InChI Identifier
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3
InChI KeyXEAMDSXSXYAICO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point177.00 to 178.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility344.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.924 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB012868
KNApSAcK IDNot Available
Chemspider ID7877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8169
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002141
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.. .