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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:23 UTC

Update Date

2022-03-07 02:52:55 UTC

HMDB ID

HMDB0031336

Secondary Accession Numbers

HMDB31336

Metabolite Identification

Common Name

(Z)-9-Cycloheptadecen-1-one

Description

(Z)-9-Cycloheptadecen-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety (Z)-9-Cycloheptadecen-1-one is a sweet, animal, and clean tasting compound. Based on a literature review very few articles have been published on (Z)-9-Cycloheptadecen-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031336
     RDKit          3D
(Z)-9-Cycloheptadecen-1-one
 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0092    2.3032   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.8967   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    3.0279    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    2.4673   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0528    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.1155   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -1.1423   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -2.0770    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.1548    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -3.0875   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.5381   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -3.1937    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -2.0758   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.0535    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.2361    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    1.1588   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    2.6038   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.5124    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    2.5119    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    4.1027    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    2.4908   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    3.1426    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.0091    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.7293    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.0588   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.6568   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.8366   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -1.5996   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.8451    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -3.0991    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.1959    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -2.6561    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -3.3605   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -4.2052   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -4.0776    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -2.9600    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -1.5927   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -2.4428   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -0.8969    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -1.4960    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.0611   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    0.7842    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.9224   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.0164    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.7312    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.8498   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    3.8503    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.4123   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END


  Mrv0541 05061305532D          

 18 18  0  0  0  0            999 V2000
    2.2609   -2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    2.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  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  1  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  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031336

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCC\C=C\CCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+

> <INCHI_KEY>
ZKVZSBSZTMPBQR-OWOJBTEDSA-N

> <FORMULA>
C17H30O

> <MOLECULAR_WEIGHT>
250.4195

> <EXACT_MASS>
250.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.776539905737355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-cycloheptadec-9-en-1-one

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
6.016527923000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909898

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
79.97499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-cycloheptadec-9-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031336
     RDKit          3D
(Z)-9-Cycloheptadecen-1-one
 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0092    2.3032   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.8967   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    3.0279    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    2.4673   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0528    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.1155   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -1.1423   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -2.0770    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.1548    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -3.0875   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.5381   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -3.1937    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -2.0758   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.0535    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.2361    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    1.1588   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    2.6038   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.5124    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    2.5119    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    4.1027    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    2.4908   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    3.1426    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.0091    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.7293    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.0588   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.6568   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.8366   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -1.5996   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.8451    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -3.0991    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.1959    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -2.6561    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -3.3605   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -4.2052   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -4.0776    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -2.9600    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -1.5927   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -2.4428   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -0.8969    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -1.4960    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.0611   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    0.7842    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.9224   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.0164    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.7312    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.8498   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    3.8503    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.4123   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END

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       4.220  -5.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.296  -4.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.840  -4.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.972  -3.952   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.063  -3.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.655  -2.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.191  -1.586   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.801  -1.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -0.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.484   0.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.020   1.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.630   1.372   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.703   2.457   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.313   2.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.240   2.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.459   4.034   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.923   3.935   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.069   5.217   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    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   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0031336
HETATM    1  O1  UNL     1       0.009   2.303  -1.372  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.092   2.897  -0.327  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.087   3.028   0.596  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.323   2.467  -0.065  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.596   1.053   0.386  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.513   0.116  -0.804  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.300  -1.142  -0.577  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.692  -2.077   0.415  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.208  -2.155   0.382  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.732  -3.087  -0.705  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.517  -3.538  -0.718  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.541  -3.194   0.286  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.427  -2.076  -0.245  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.649  -1.053   0.848  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.198   0.236   0.308  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.113   1.159  -0.216  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.550   2.604  -0.128  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.368   3.512   0.071  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.881   2.512   1.564  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.250   4.103   0.760  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.133   2.491  -1.178  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.182   3.143   0.101  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.666   1.009   0.735  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.958   0.729   1.214  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.478  -0.059  -1.138  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.018   0.657  -1.646  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.297  -0.837  -0.186  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.488  -1.600  -1.568  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.058  -1.845   1.451  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.094  -3.099   0.199  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.683  -1.196   0.357  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.881  -2.656   1.341  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.465  -3.361  -1.461  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.795  -4.205  -1.527  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.227  -4.078   0.431  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.135  -2.960   1.278  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.924  -1.593  -1.133  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.423  -2.443  -0.559  1.00  0.00           H  
HETATM   39  H21 UNL     1       1.656  -0.897   1.339  1.00  0.00           H  
HETATM   40  H22 UNL     1       3.389  -1.496   1.550  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.916   0.061  -0.510  1.00  0.00           H  
HETATM   42  H24 UNL     1       3.702   0.784   1.137  1.00  0.00           H  
HETATM   43  H25 UNL     1       1.935   0.922  -1.280  1.00  0.00           H  
HETATM   44  H26 UNL     1       1.182   1.016   0.376  1.00  0.00           H  
HETATM   45  H27 UNL     1       3.270   2.731   0.730  1.00  0.00           H  
HETATM   46  H28 UNL     1       3.096   2.850  -1.071  1.00  0.00           H  
HETATM   47  H29 UNL     1       1.338   3.850   1.144  1.00  0.00           H  
HETATM   48  H30 UNL     1       1.533   4.412  -0.583  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   47   48
END

HMDB0031336
     RDKit          3D
(Z)-9-Cycloheptadecen-1-one
 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0092    2.3032   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.8967   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    3.0279    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    2.4673   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0528    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.1155   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -1.1423   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -2.0770    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.1548    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -3.0875   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.5381   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -3.1937    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -2.0758   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.0535    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.2361    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    1.1588   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    2.6038   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.5124    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    2.5119    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    4.1027    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    2.4908   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    3.1426    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.0091    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.7293    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.0588   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.6568   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.8366   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -1.5996   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.8451    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -3.0991    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.1959    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -2.6561    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -3.3605   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -4.2052   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -4.0776    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -2.9600    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -1.5927   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -2.4428   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -0.8969    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -1.4960    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.0611   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    0.7842    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.9224   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.0164    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.7312    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.8498   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    3.8503    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.4123   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(9Z)-9-Cycloheptadecen-1-one	HMDB
9-Cycloheptadecen-1-one	HMDB, MeSH
alpha-trans-Civettone	HMDB
cis-9-Cycloheptadecen-1-one	HMDB
cis-Civetone	HMDB
Civetone	HMDB, MeSH
Cycloheptadeca-9-en-1-one	HMDB
FEMA 3425	HMDB
Zibeton	HMDB
Civetone, (Z)-isomer	MeSH, HMDB

Chemical Formula

C₁₇H₃₀O

Average Molecular Weight

250.4195

Monoisotopic Molecular Weight

250.229665582

IUPAC Name

(9E)-cycloheptadec-9-en-1-one

Traditional Name

(9E)-cycloheptadec-9-en-1-one

CAS Registry Number

542-46-1

SMILES

O=C1CCCCCCC\C=C\CCCCCCC1

InChI Identifier

InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+

InChI Key

ZKVZSBSZTMPBQR-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031336)
Cell membrane (HMDB: HMDB0031336)

Source

Endogenous

Endogenous (HMDB: HMDB0031336)

Exogenous

Food

Food (HMDB: HMDB0031336)

Exogenous (HMDB: HMDB0031336)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031336)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	32.5 °C	Not Available
Boiling Point	342.00 to 343.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.096 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.310	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	6.43	ALOGPS
logP	6.02	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.98 m³·mol⁻¹	ChemAxon
Polarizability	31.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.84	31661259
DarkChem	[M-H]-	163.334	31661259
DeepCCS	[M+H]+	167.799	30932474
DeepCCS	[M-H]-	165.441	30932474
DeepCCS	[M-2H]-	200.531	30932474
DeepCCS	[M+Na]+	175.256	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	159.6	32859911
AllCCS	[M+NH4]+	166.5	32859911
AllCCS	[M+Na]+	167.5	32859911
AllCCS	[M-H]-	168.9	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	170.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.14 minutes	32390414
Predicted by Siyang on May 30, 2022	24.1004 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2911.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	718.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	273.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	441.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	593.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	984.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	834.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2299.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	623.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1791.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	768.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	541.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	678.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	648.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-9-Cycloheptadecen-1-one	O=C1CCCCCCC\C=C\CCCCCCC1	2362.3	Standard polar	33892256
(Z)-9-Cycloheptadecen-1-one	O=C1CCCCCCC\C=C\CCCCCCC1	1971.9	Standard non polar	33892256
(Z)-9-Cycloheptadecen-1-one	O=C1CCCCCCC\C=C\CCCCCCC1	2053.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-9-Cycloheptadecen-1-one,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC1	2144.8	Semi standard non polar	33892256
(Z)-9-Cycloheptadecen-1-one,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC1	2121.7	Standard non polar	33892256
(Z)-9-Cycloheptadecen-1-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC1	2384.1	Semi standard non polar	33892256
(Z)-9-Cycloheptadecen-1-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC1	2257.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-9-Cycloheptadecen-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0090000000-8016f64f545977151f87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-9-Cycloheptadecen-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Positive-QTOF	splash10-0udi-0090000000-a4d5fea105bc894dc2e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Positive-QTOF	splash10-0udi-0090000000-646c8a2d9543cc799df6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Positive-QTOF	splash10-001i-0090000000-5b06a61a8240350d79c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Negative-QTOF	splash10-0002-0090000000-11450ddf0cbfe5255608	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Negative-QTOF	splash10-0002-0090000000-11450ddf0cbfe5255608	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Negative-QTOF	splash10-0002-0090000000-44fa4abda5f8a2cf669e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Negative-QTOF	splash10-0002-0090000000-ae3c6075e88538564385	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Negative-QTOF	splash10-0002-0090000000-ae3c6075e88538564385	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Negative-QTOF	splash10-0002-0090000000-5c2573a039e66d08fcac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Positive-QTOF	splash10-0f89-0090000000-05e46aadc511bcecd7fc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Positive-QTOF	splash10-001i-0090000000-3ef818968028ca53d322	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Positive-QTOF	splash10-001i-0090000000-934e9e2e853f29cc4c4e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003400

KNApSAcK ID

Not Available

Chemspider ID

9509154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11334208

PDB ID

Not Available

ChEBI ID

172492

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (Z)-9-Cycloheptadecen-1-one (HMDB0031336)

MOL for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

3D MOL for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

3D SDF for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

3D-SDF for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

PDB for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

3D PDB for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

SMILES for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

INCHI for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

Structure for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

3D Structure for HMDB0031336 ((Z)-9-Cycloheptadecen-1-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra