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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:58:28 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034181

Secondary Accession Numbers

HMDB34181

Metabolite Identification

Common Name

3-Methylcyclopentadecanone

Description

3-Methylcyclopentadecanone 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. 3-Methylcyclopentadecanone is a sweet, animal, and fatty tasting compound. Based on a literature review very few articles have been published on 3-Methylcyclopentadecanone.

Structure

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

HMDB0034181
     RDKit          3D
3-Methylcyclopentadecanone
 47 47  0  0  0  0  0  0  0  0999 V2000
    4.4660   -0.3199    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -0.0874   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.2729   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.2799    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -2.5463    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -2.4511   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -2.4116    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -1.6333   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -0.3321    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.4587    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    1.8584    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    2.8798   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    2.6906   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.3594    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.5033   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    1.0681   -1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.1969   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.9730   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    0.6575    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.7950    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    0.0405   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.4616   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.1820   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.4351    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.3063    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.3816    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -2.7669    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -1.6025   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -3.3731   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -3.4818    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.0271    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.4280   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -2.2158   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.4785    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    0.2800   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.0047    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    0.4498   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    1.8725    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    2.1467    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    3.8860    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.8126   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.9725   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.6733   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    3.2750    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.8602    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0209   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.2848    1.0067 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 17 47  1  0
M  END


  Mrv0541 02241219492D          

 17 17  0  0  0  0            999 V2000
    2.4161   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
 10  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
  5 12  1  0  0  0  0
 17  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034181

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCCCCCCCCCCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3

> <INCHI_KEY>
ALHUZKCOMYUFRB-UHFFFAOYSA-N

> <FORMULA>
C16H30O

> <MOLECULAR_WEIGHT>
238.4088

> <EXACT_MASS>
238.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42672946247373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclopentadecan-1-one

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.776331345999999

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.351892187181589

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
74.205

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentadecanone, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034181
     RDKit          3D
3-Methylcyclopentadecanone
 47 47  0  0  0  0  0  0  0  0999 V2000
    4.4660   -0.3199    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -0.0874   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.2729   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.2799    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -2.5463    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -2.4511   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -2.4116    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -1.6333   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -0.3321    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.4587    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    1.8584    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    2.8798   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    2.6906   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.3594    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.5033   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    1.0681   -1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.1969   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.9730   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    0.6575    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.7950    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    0.0405   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.4616   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.1820   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.4351    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.3063    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.3816    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -2.7669    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -1.6025   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -3.3731   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -3.4818    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.0271    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.4280   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -2.2158   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.4785    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    0.2800   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.0047    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    0.4498   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    1.8725    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    2.1467    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    3.8860    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.8126   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.9725   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.6733   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    3.2750    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.8602    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0209   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.2848    1.0067 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.510  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.176  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.176  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.510  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.844  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.844  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.843  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.509  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.509  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.843  -3.465   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.510   1.155   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.177  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.825  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.197  -0.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.865  -1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.196  -3.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.695  -3.655   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    7                                                       
CONECT    3    4   10                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   17                                                       
CONECT   10    3    9                                                       
CONECT   11    1                                                            
CONECT   12    5                                                            
CONECT   13   14    8                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    9   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0034181
HETATM    1  C1  UNL     1       4.466  -0.320   0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.205  -0.087  -0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.312  -1.273  -0.485  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.407  -1.280   0.720  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.577  -2.546   0.659  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.514  -2.451  -0.379  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.889  -2.412   0.242  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.883  -1.633  -0.556  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.293  -0.332   0.108  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.065   0.459   0.513  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.447   1.858   0.902  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.149   2.880  -0.142  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.854   2.691  -0.855  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.304   2.359   0.029  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.292   1.503  -0.715  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.012   1.068  -1.808  1.00  0.00           O  
HETATM   17  C16 UNL     1       2.596   1.197  -0.111  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.188  -0.973  -0.278  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.883   0.657   0.503  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.131  -0.795   1.202  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.519   0.041  -1.631  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.696  -1.462  -1.375  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.973  -2.182  -0.378  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.688  -0.435   0.710  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.965  -1.306   1.677  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.281  -3.382   0.475  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.085  -2.767   1.629  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.346  -1.602  -1.055  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.406  -3.373  -1.021  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.245  -3.482   0.282  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.801  -2.027   1.280  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.502  -1.428  -1.568  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.843  -2.216  -0.681  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.000  -0.478   0.927  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.799   0.280  -0.685  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.567  -0.005   1.410  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.389   0.450  -0.377  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.563   1.872   1.069  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.026   2.147   1.908  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.253   3.886   0.305  1.00  0.00           H  
HETATM   41  H24 UNL     1      -2.965   2.813  -0.913  1.00  0.00           H  
HETATM   42  H25 UNL     1      -0.950   1.972  -1.719  1.00  0.00           H  
HETATM   43  H26 UNL     1      -0.608   3.673  -1.355  1.00  0.00           H  
HETATM   44  H27 UNL     1       0.886   3.275   0.324  1.00  0.00           H  
HETATM   45  H28 UNL     1       0.036   1.860   0.968  1.00  0.00           H  
HETATM   46  H29 UNL     1       3.300   2.021  -0.429  1.00  0.00           H  
HETATM   47  H30 UNL     1       2.557   1.285   1.007  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   17   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   16   17
CONECT   17   46   47
END

HMDB0034181
     RDKit          3D
3-Methylcyclopentadecanone
 47 47  0  0  0  0  0  0  0  0999 V2000
    4.4660   -0.3199    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -0.0874   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.2729   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.2799    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -2.5463    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -2.4511   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -2.4116    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -1.6333   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -0.3321    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.4587    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    1.8584    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    2.8798   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    2.6906   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.3594    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.5033   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    1.0681   -1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.1969   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.9730   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    0.6575    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.7950    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    0.0405   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.4616   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.1820   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.4351    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.3063    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.3816    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -2.7669    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -1.6025   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -3.3731   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -3.4818    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.0271    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.4280   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -2.2158   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.4785    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    0.2800   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.0047    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    0.4498   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    1.8725    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    2.1467    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    3.8860    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.8126   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.9725   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.6733   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    3.2750    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.8602    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0209   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.2848    1.0067 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+/-)-muscone	HMDB
3-Methyl-1-cyclopentadecanone	HMDB
3-Methyl-cyclopentadecanone	HMDB
3-Methylcyclopentadecan-1-one	HMDB
5-Methyl-1-cyclopentadecanone	HMDB
DL-3-Methylcyclopentadecanone	HMDB, MeSH
DL-Muscone	HMDB
Exaltone	HMDB
FEMA 3434	HMDB
Methylexaltone	HMDB
Moschus ketone	HMDB
Muscone	HMDB
Muskone	HMDB, MeSH
3-Methylcyclopentadecanone	MeSH

Chemical Formula

C₁₆H₃₀O

Average Molecular Weight

238.4088

Monoisotopic Molecular Weight

238.229665582

IUPAC Name

3-methylcyclopentadecan-1-one

Traditional Name

cyclopentadecanone, 3-methyl-

CAS Registry Number

541-91-3

SMILES

CC1CCCCCCCCCCCCC(=O)C1

InChI Identifier

InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3

InChI Key

ALHUZKCOMYUFRB-UHFFFAOYSA-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

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034181)
Cell membrane (HMDB: HMDB0034181)

Source

Exogenous

Exogenous (HMDB: HMDB0034181)

Food

Food (HMDB: HMDB0034181)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034181)

Biological role

Nutrient (HMDB: HMDB0034181)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	8.60 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	320.00 to 329.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	6.100 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	5.95	ALOGPS
logP	5.78	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-7.4	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	74.2 m³·mol⁻¹	ChemAxon
Polarizability	30.43 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]+	160.546	31661259
DarkChem	[M-H]-	158.422	31661259
DeepCCS	[M+H]+	166.211	30932474
DeepCCS	[M-H]-	162.191	30932474
DeepCCS	[M-2H]-	199.993	30932474
DeepCCS	[M+Na]+	175.656	30932474
AllCCS	[M+H]+	161.0	32859911
AllCCS	[M+H-H2O]+	157.2	32859911
AllCCS	[M+NH4]+	164.5	32859911
AllCCS	[M+Na]+	165.5	32859911
AllCCS	[M-H]-	166.7	32859911
AllCCS	[M+Na-2H]-	167.4	32859911
AllCCS	[M+HCOO]-	168.4	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.	7.78 minutes	32390414
Predicted by Siyang on May 30, 2022	23.6618 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2878.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	769.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	283.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	439.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	537.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	966.7 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	978.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2169.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	591.2 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	1855.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	738.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	555.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	734.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	633.0 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	10.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylcyclopentadecanone	CC1CCCCCCCCCCCCC(=O)C1	2281.8	Standard polar	33892256
3-Methylcyclopentadecanone	CC1CCCCCCCCCCCCC(=O)C1	1864.7	Standard non polar	33892256
3-Methylcyclopentadecanone	CC1CCCCCCCCCCCCC(=O)C1	1906.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methylcyclopentadecanone,1TMS,isomer #1	CC1C=C(O[Si](C)(C)C)CCCCCCCCCCCC1	2020.6	Semi standard non polar	33892256
3-Methylcyclopentadecanone,1TMS,isomer #1	CC1C=C(O[Si](C)(C)C)CCCCCCCCCCCC1	1971.6	Standard non polar	33892256
3-Methylcyclopentadecanone,1TMS,isomer #2	CC1CCCCCCCCCCCC=C(O[Si](C)(C)C)C1	1999.5	Semi standard non polar	33892256
3-Methylcyclopentadecanone,1TMS,isomer #2	CC1CCCCCCCCCCCC=C(O[Si](C)(C)C)C1	1977.1	Standard non polar	33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #1	CC1C=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCCCC1	2279.2	Semi standard non polar	33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #1	CC1C=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCCCC1	2111.6	Standard non polar	33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #2	CC1CCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1	2251.2	Semi standard non polar	33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #2	CC1CCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1	2110.9	Standard non polar	33892256

Spectra

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

FDB012473

KNApSAcK ID

C00051678

Chemspider ID

10483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1025391

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 3-Methylcyclopentadecanone (HMDB0034181)

MOL for HMDB0034181 (3-Methylcyclopentadecanone)

3D MOL for HMDB0034181 (3-Methylcyclopentadecanone)

3D SDF for HMDB0034181 (3-Methylcyclopentadecanone)

3D-SDF for HMDB0034181 (3-Methylcyclopentadecanone)

PDB for HMDB0034181 (3-Methylcyclopentadecanone)

3D PDB for HMDB0034181 (3-Methylcyclopentadecanone)

SMILES for HMDB0034181 (3-Methylcyclopentadecanone)

INCHI for HMDB0034181 (3-Methylcyclopentadecanone)

Structure for HMDB0034181 (3-Methylcyclopentadecanone)

3D Structure for HMDB0034181 (3-Methylcyclopentadecanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized