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Showing metabocard for Cystophorene (HMDB0030944)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:59 UTC
Update Date2022-03-07 02:52:45 UTC
HMDB IDHMDB0030944
Secondary Accession Numbers
  • HMDB30944
Metabolite Identification
Common NameCystophorene
DescriptionCystophorene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. Cystophorene is a fresh, galbanum, and greasy tasting compound. Cystophorene has been detected, but not quantified in, celery stalks (Apium graveolens var. dulce) and herbs and spices. This could make cystophorene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cystophorene.
Structure
Data?1563862061
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030944 (Cystophorene)

  Mrv0541 05061305372D          

 11 10  0  0  0  0            999 V2000
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030944 (Cystophorene)

HMDB0030944
     RDKit          3D
Cystophorene
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.2354    2.8087    2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.8553    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.6278    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.6602    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.3860    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.5960    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -1.4584   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -1.4220   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -1.8195   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -1.1075   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.3746   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    3.0057    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    3.4045    2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    1.2545    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    2.2381    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.1022    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    0.9611    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.7445    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.4779   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.5345    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.1155   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -0.4010   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.7643   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -2.9173   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.2451   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -1.4682   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    0.7849   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.5774   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.9270   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0030944 (Cystophorene)

  Mrv0541 05061305372D          

 11 10  0  0  0  0            999 V2000
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030944

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=C/C=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-

> <INCHI_KEY>
JQQDKNVOSLONRS-STRRHFTISA-N

> <FORMULA>
C11H18

> <MOLECULAR_WEIGHT>
150.2606

> <EXACT_MASS>
150.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.991469845142454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z)-undeca-1,3,5-triene

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.3261499180000005

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.6905

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z)-undeca-1,3,5-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030944 (Cystophorene)

HMDB0030944
     RDKit          3D
Cystophorene
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.2354    2.8087    2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.8553    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.6278    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.6602    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.3860    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.5960    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -1.4584   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -1.4220   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -1.8195   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -1.1075   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.3746   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    3.0057    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    3.4045    2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    1.2545    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    2.2381    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.1022    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    0.9611    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.7445    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.4779   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.5345    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.1155   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -0.4010   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.7643   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -2.9173   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.2451   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -1.4682   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    0.7849   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.5774   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.9270   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for HMDB0030944 (Cystophorene)

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      10.312  -3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978  -2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.978  -0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0030944 (Cystophorene)

COMPND    HMDB0030944
HETATM    1  C1  UNL     1       4.235   2.809   2.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.596   1.855   1.576  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.189   1.628   1.887  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.546   0.660   1.247  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.158   0.386   1.509  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.462  -0.596   0.850  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.137  -1.458  -0.147  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.410  -1.422  -1.525  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.783  -1.820  -1.822  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.936  -1.107  -1.234  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.934   0.375  -1.555  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.272   3.006   2.002  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.725   3.405   2.933  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.123   1.254   0.837  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.667   2.238   2.633  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.103   0.102   0.530  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.430   0.961   2.245  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.494  -0.744   1.129  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.257  -1.478  -0.158  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.084  -2.535   0.234  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.268  -2.116  -2.147  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.164  -0.401  -1.993  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.941  -1.764  -2.955  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.881  -2.917  -1.541  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.150  -1.245  -0.182  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.902  -1.468  -1.757  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.945   0.785  -1.680  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.283   0.577  -2.429  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.475   0.927  -0.692  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0030944 (Cystophorene)

CCCCC\C=C/C=C/C=C
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INCHI for HMDB0030944 (Cystophorene)

InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e,e)-1,3,5-UndecatrieneHMDB
(e,e)-Undeca-1,3,5-trieneHMDB
Undeca-1,3,5-trieneHMDB
Chemical FormulaC11H18
Average Molecular Weight150.2606
Monoisotopic Molecular Weight150.140850576
IUPAC Name(3E,5Z)-undeca-1,3,5-triene
Traditional Name(3E,5Z)-undeca-1,3,5-triene
CAS Registry Number16356-11-9
SMILES
CCCCC\C=C/C=C/C=C
InChI Identifier
InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-
InChI KeyJQQDKNVOSLONRS-STRRHFTISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkatrienes
Alternative Parents
Substituents
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point280.00 to 285.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.83 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.085 (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 IDFDB002920
KNApSAcK IDC00000242
Chemspider ID4509286
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352367
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005481
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.. .