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Showing metabocard for Capillin (HMDB0032867)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:21 UTC
Update Date2023-02-21 17:22:42 UTC
HMDB IDHMDB0032867
Secondary Accession Numbers
  • HMDB32867
Metabolite Identification
Common NameCapillin
DescriptionCapillin belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Capillin has been detected, but not quantified in, herbs and spices. This could make capillin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Capillin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032867 (Capillin)

  Mrv0541 05061306452D          

 13 13  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  3  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032867 (Capillin)

HMDB0032867
     RDKit          3D
Capillin
 21 21  0  0  0  0  0  0  0  0999 V2000
    5.7372    1.1376   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.7041    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.3577    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.0448    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.3966    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -0.8221    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.6358    2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.2795    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -0.6756    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.2062    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    0.6907   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    1.0894   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.6147   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.7614   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    0.2790   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    1.6804    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.3902    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -0.5331    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.0769   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.7819   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    0.9274   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0032867 (Capillin)

  Mrv0541 05061306452D          

 13 13  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  3  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032867

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3

> <INCHI_KEY>
RAZOKRUZEQERLH-UHFFFAOYSA-N

> <FORMULA>
C12H8O

> <MOLECULAR_WEIGHT>
168.1913

> <EXACT_MASS>
168.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.919984525663665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylhexa-2,4-diyn-1-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.2464828699999995

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.303232961855656

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.66530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capillin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032867 (Capillin)

HMDB0032867
     RDKit          3D
Capillin
 21 21  0  0  0  0  0  0  0  0999 V2000
    5.7372    1.1376   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.7041    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.3577    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.0448    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.3966    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -0.8221    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.6358    2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.2795    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -0.6756    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.2062    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    0.6907   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    1.0894   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.6147   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.7614   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    0.2790   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    1.6804    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.3902    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -0.5331    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.0769   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.7819   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    0.9274   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0032867 (Capillin)

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      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3   10                                                       
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   11                                                       
CONECT   10    5   12                                                       
CONECT   11    8    9   12                                                  
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0032867 (Capillin)

COMPND    HMDB0032867
HETATM    1  C1  UNL     1       5.737   1.138  -0.232  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.360   0.704   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.222   0.358   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.893  -0.045   0.580  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.769  -0.397   0.853  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.574  -0.822   1.204  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.787  -1.636   2.135  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.684  -0.279   0.444  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.962  -0.676   0.767  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.073  -0.206   0.093  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.936   0.691  -0.944  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.656   1.089  -1.270  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.532   0.615  -0.589  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.722   1.761  -1.145  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.417   0.279  -0.422  1.00  0.00           H  
HETATM   16  H3  UNL     1       6.107   1.680   0.661  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.105  -1.390   1.590  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.060  -0.533   0.368  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.799   1.077  -1.493  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.528   1.782  -2.069  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.531   0.927  -0.845  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
CONECT   13   21
END
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SMILES for HMDB0032867 (Capillin)

CC#CC#CC(=O)C1=CC=CC=C1
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INCHI for HMDB0032867 (Capillin)

InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-HexadiynophenoneChEBI
1-Phenyl-2,4-hexadiyn-1-oneMeSH
1-Benzoyl-1,3-pentadiyneHMDB
1-Phenylhexa-2,4-diyn-1-oneHMDB
2, 4-HexadiynophenoneHMDB
2,4-Hexadiyn-1-one, 1-phenyl- (9ci)HMDB
2,4-Hexadiynophenone, 8ciHMDB
Chemical FormulaC12H8O
Average Molecular Weight168.1913
Monoisotopic Molecular Weight168.057514878
IUPAC Name1-phenylhexa-2,4-diyn-1-one
Traditional Namecapillin
CAS Registry Number495-74-9
SMILES
CC#CC#CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
InChI KeyRAZOKRUZEQERLH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Aryl ketone
  • Benzoyl
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point82 - 83 °CNot Available
Boiling Point279.00 to 280.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility286.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.594 (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 IDFDB010846
KNApSAcK IDC00000328
Chemspider ID9899
KEGG Compound IDC08398
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCapillin
METLIN IDNot Available
PubChem Compound10321
PDB IDNot Available
ChEBI ID3369
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1619941
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.. .