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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:03 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0029993

Secondary Accession Numbers

HMDB29993

Metabolite Identification

Common Name

2-Methyl-3-nonacosanone

Description

2-Methyl-3-nonacosanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 2-Methyl-3-nonacosanone.

Structure

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


  Mrv0541 05061304572D          

 31 30  0  0  0  0            999 V2000
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    4.0282   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5993   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
M  END

HMDB0029993
     RDKit          3D
2-Methyl-3-nonacosanone
 91 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061304572D          

 31 30  0  0  0  0            999 V2000
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    2.5993   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029993

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(31)29(2)3/h29H,4-28H2,1-3H3

> <INCHI_KEY>
HWDHIBLILCSTPN-UHFFFAOYSA-N

> <FORMULA>
C30H60O

> <MOLECULAR_WEIGHT>
436.7968

> <EXACT_MASS>
436.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
62.97363419790469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylnonacosan-3-one

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
12.719985740666663

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.400941419188104

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
140.4471

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylnonacosan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029993
     RDKit          3D
2-Methyl-3-nonacosanone
 91 90  0  0  0  0  0  0  0  0999 V2000
  -10.2267   -2.9161   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8586   -3.0765   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0241   -2.7139    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5842   -1.3064    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7399   -0.7966   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2757    0.6416   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4725    0.8153    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    0.0371    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    0.2764    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.6847   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    2.1790    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.3887    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    1.4045    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.8000    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.7819   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    1.9905   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.5778    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.7860    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.7998    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.0788    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -0.3622    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.0881    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -1.1457   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -1.7677   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243   -1.1604   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -1.8948   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7526   -1.2809   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447   -0.3666    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1440   -1.7901   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1191   -1.0016    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602   -1.6683   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520   -3.8536   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1257   -2.8980   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7048   -2.0680   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8334   -2.4970   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1263   -4.1785   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5922   -3.0822    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0617   -1.2792    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3698   -0.7104   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    0.9733   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2174    1.2253   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1189    0.4943    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.9098    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -1.0502    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    0.2241    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -0.0991   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -0.3566    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    2.4160   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    1.7003   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    3.2458    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    2.1823    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    1.8118    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.3063    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    0.8056    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.8913   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    3.2854    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    3.4193   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    2.3280   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    3.8088   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    2.0518   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.9349   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    2.5739    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.6434    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.7182    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    2.2316    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    1.2851   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    2.8518    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    1.2162    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    1.5968    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.4116    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.8725    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.7759   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -2.1831    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -0.0555   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -1.6278   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -2.8749   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -1.7093   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -1.3421    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -0.1032   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   -2.9608   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -1.6245   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306   -2.8464   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6496   -0.3101   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8035   -1.7202    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249   -0.4514    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8593   -2.3899   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5264   -1.9508   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -0.6499   -2.4600 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
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  9 10  1  0
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  1 34  1  0
  2 35  1  0
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 31 89  1  0
 31 90  1  0
 31 91  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     -29.824 -16.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.519 -16.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.186 -18.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -28.490 -17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -27.156 -16.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.823 -17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.489 -16.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.155 -17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.822 -16.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.488 -17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.154 -16.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.821 -17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.487 -16.568   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.153 -17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.819 -16.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.486 -17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.152 -16.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.818 -17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.485 -16.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.151 -17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.817 -16.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.484 -17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.150 -16.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.816 -17.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.483 -16.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.851 -17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.185 -16.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.518 -17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.186 -17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.852 -16.568   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.852 -15.028   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   30                                                       
CONECT   29    2    3   30                                                  
CONECT   30   28   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0029993
HETATM    1  C1  UNL     1     -10.227  -2.916  -2.045  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.859  -3.077  -0.704  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.024  -2.714   0.460  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.584  -1.306   0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.740  -0.797  -0.449  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.276   0.642  -0.210  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.473   0.815   1.027  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.217   0.037   1.125  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.194   0.276   0.081  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.701   1.685  -0.010  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.064   2.179   1.267  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.868   1.389   1.692  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.771   1.404   0.647  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.310   2.800   0.366  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.223   2.782  -0.662  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.955   1.990  -0.193  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.503   2.578   1.061  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.706   1.786   1.534  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.787   1.800   0.510  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.042   1.079   0.924  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.752  -0.362   1.207  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.178  -1.088   0.042  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.868  -1.146  -1.237  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.174  -1.768  -1.449  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.324  -1.160  -0.721  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.630  -1.895  -1.129  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.753  -1.281  -0.399  1.00  0.00           C  
HETATM   28  O1  UNL     1       9.545  -0.367   0.369  1.00  0.00           O  
HETATM   29  C28 UNL     1      11.144  -1.790  -0.611  1.00  0.00           C  
HETATM   30  C29 UNL     1      12.119  -1.002   0.231  1.00  0.00           C  
HETATM   31  C30 UNL     1      11.460  -1.668  -2.088  1.00  0.00           C  
HETATM   32  H1  UNL     1     -10.452  -3.854  -2.680  1.00  0.00           H  
HETATM   33  H2  UNL     1      -9.126  -2.898  -2.051  1.00  0.00           H  
HETATM   34  H3  UNL     1     -10.705  -2.068  -2.609  1.00  0.00           H  
HETATM   35  H4  UNL     1     -11.833  -2.497  -0.640  1.00  0.00           H  
HETATM   36  H5  UNL     1     -11.126  -4.179  -0.587  1.00  0.00           H  
HETATM   37  H6  UNL     1     -10.592  -3.082   1.389  1.00  0.00           H  
HETATM   38  H7  UNL     1      -9.117  -3.420   0.504  1.00  0.00           H  
HETATM   39  H8  UNL     1      -9.062  -1.279   1.648  1.00  0.00           H  
HETATM   40  H9  UNL     1     -10.491  -0.660   0.838  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.905  -1.464  -0.643  1.00  0.00           H  
HETATM   42  H11 UNL     1      -9.370  -0.710  -1.364  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.797   0.973  -1.129  1.00  0.00           H  
HETATM   44  H13 UNL     1      -9.217   1.225  -0.088  1.00  0.00           H  
HETATM   45  H14 UNL     1      -8.119   0.494   1.896  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.319   1.910   1.225  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.473  -1.050   1.105  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.788   0.224   2.143  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.514  -0.099  -0.909  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.300  -0.357   0.353  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.446   2.416  -0.326  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.876   1.700  -0.783  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.801   3.246   1.129  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.818   2.182   2.104  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.410   1.812   2.612  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.111   0.306   1.861  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.936   0.806   1.071  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.078   0.891  -0.287  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.015   3.285   1.306  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.179   3.419  -0.009  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.591   2.328  -1.614  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.099   3.809  -0.950  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.704   2.052  -1.040  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.714   0.935  -0.030  1.00  0.00           H  
HETATM   65  H34 UNL     1       0.736   2.574   1.889  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.827   3.643   0.934  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.356   0.718   1.683  1.00  0.00           H  
HETATM   68  H37 UNL     1       3.012   2.232   2.501  1.00  0.00           H  
HETATM   69  H38 UNL     1       3.406   1.285  -0.426  1.00  0.00           H  
HETATM   70  H39 UNL     1       4.062   2.852   0.279  1.00  0.00           H  
HETATM   71  H40 UNL     1       5.815   1.216   0.147  1.00  0.00           H  
HETATM   72  H41 UNL     1       5.387   1.597   1.866  1.00  0.00           H  
HETATM   73  H42 UNL     1       3.939  -0.412   2.020  1.00  0.00           H  
HETATM   74  H43 UNL     1       5.607  -0.873   1.639  1.00  0.00           H  
HETATM   75  H44 UNL     1       3.079  -0.776  -0.114  1.00  0.00           H  
HETATM   76  H45 UNL     1       4.041  -2.183   0.395  1.00  0.00           H  
HETATM   77  H46 UNL     1       4.987  -0.055  -1.630  1.00  0.00           H  
HETATM   78  H47 UNL     1       4.162  -1.628  -2.010  1.00  0.00           H  
HETATM   79  H48 UNL     1       6.126  -2.875  -1.188  1.00  0.00           H  
HETATM   80  H49 UNL     1       6.428  -1.709  -2.551  1.00  0.00           H  
HETATM   81  H50 UNL     1       7.219  -1.342   0.364  1.00  0.00           H  
HETATM   82  H51 UNL     1       7.456  -0.103  -0.967  1.00  0.00           H  
HETATM   83  H52 UNL     1       8.487  -2.961  -0.966  1.00  0.00           H  
HETATM   84  H53 UNL     1       8.755  -1.624  -2.206  1.00  0.00           H  
HETATM   85  H54 UNL     1      11.131  -2.846  -0.279  1.00  0.00           H  
HETATM   86  H55 UNL     1      12.650  -0.310  -0.461  1.00  0.00           H  
HETATM   87  H56 UNL     1      12.804  -1.720   0.714  1.00  0.00           H  
HETATM   88  H57 UNL     1      11.525  -0.451   1.000  1.00  0.00           H  
HETATM   89  H58 UNL     1      10.859  -2.390  -2.657  1.00  0.00           H  
HETATM   90  H59 UNL     1      12.526  -1.951  -2.243  1.00  0.00           H  
HETATM   91  H60 UNL     1      11.260  -0.650  -2.460  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   28   29
CONECT   29   30   31   85
CONECT   30   86   87   88
CONECT   31   89   90   91
END

HMDB0029993
     RDKit          3D
2-Methyl-3-nonacosanone
 91 90  0  0  0  0  0  0  0  0999 V2000
  -10.2267   -2.9161   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8586   -3.0765   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0241   -2.7139    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5842   -1.3064    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7399   -0.7966   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2757    0.6416   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4725    0.8153    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    0.0371    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    0.2764    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.6847   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    2.1790    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.3887    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    1.4045    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.8000    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.7819   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    1.9905   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.5778    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.7860    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.7998    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.0788    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -0.3622    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.0881    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -1.1457   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -1.7677   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243   -1.1604   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -1.8948   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7526   -1.2809   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447   -0.3666    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1440   -1.7901   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1191   -1.0016    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602   -1.6683   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520   -3.8536   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1257   -2.8980   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7048   -2.0680   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8334   -2.4970   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1263   -4.1785   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5922   -3.0822    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170   -3.4202    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0617   -1.2792    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907   -0.6602    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9046   -1.4642   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698   -0.7104   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    0.9733   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2174    1.2253   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1189    0.4943    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.9098    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -1.0502    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    0.2241    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -0.0991   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -0.3566    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    2.4160   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    1.7003   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    3.2458    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    2.1823    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    1.8118    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.3063    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    0.8056    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.8913   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    3.2854    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    3.4193   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    2.3280   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    3.8088   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    2.0518   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.9349   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    2.5739    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.6434    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.7182    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    2.2316    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    1.2851   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    2.8518    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    1.2162    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    1.5968    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.4116    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.8725    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.7759   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -2.1831    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -0.0555   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -1.6278   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -2.8749   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -1.7093   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -1.3421    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -0.1032   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   -2.9608   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -1.6245   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306   -2.8464   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6496   -0.3101   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8035   -1.7202    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249   -0.4514    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8593   -2.3899   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5264   -1.9508   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -0.6499   -2.4600 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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₆₀O

Average Molecular Weight

436.7968

Monoisotopic Molecular Weight

436.464416542

IUPAC Name

2-methylnonacosan-3-one

Traditional Name

2-methylnonacosan-3-one

CAS Registry Number

117596-98-2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C

InChI Identifier

InChI=1S/C30H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(31)29(2)3/h29H,4-28H2,1-3H3

InChI Key

HWDHIBLILCSTPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029993)

Cellular substructure

Membrane (HMDB: HMDB0029993)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029993)

Source

Endogenous

Endogenous (HMDB: HMDB0029993)

Plant

Plant (HMDB: HMDB0029993)

Exogenous

Food

Food (HMDB: HMDB0029993)

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.6e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.0e-05 g/L	ALOGPS
logP	10.56	ALOGPS
logP	12.72	ChemAxon
logS	-7.6	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	26	ChemAxon
Refractivity	140.45 m³·mol⁻¹	ChemAxon
Polarizability	62.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.012	31661259
DarkChem	[M-H]-	219.284	31661259
DeepCCS	[M+H]+	215.883	30932474
DeepCCS	[M-H]-	213.333	30932474
DeepCCS	[M-2H]-	246.536	30932474
DeepCCS	[M+Na]+	222.454	30932474
AllCCS	[M+H]+	233.8	32859911
AllCCS	[M+H-H2O]+	232.0	32859911
AllCCS	[M+NH4]+	235.4	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	223.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-nonacosanone	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C	3489.4	Standard polar	33892256
2-Methyl-3-nonacosanone	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C	3159.9	Standard non polar	33892256
2-Methyl-3-nonacosanone	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C	3178.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-nonacosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)=C(C)C	3311.7	Semi standard non polar	33892256
2-Methyl-3-nonacosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)=C(C)C	3262.2	Standard non polar	33892256
2-Methyl-3-nonacosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C(C)C	3305.7	Semi standard non polar	33892256
2-Methyl-3-nonacosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C(C)C	3199.2	Standard non polar	33892256
2-Methyl-3-nonacosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)=C(C)C	3555.8	Semi standard non polar	33892256
2-Methyl-3-nonacosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)=C(C)C	3389.5	Standard non polar	33892256
2-Methyl-3-nonacosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)C	3545.4	Semi standard non polar	33892256
2-Methyl-3-nonacosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)C	3311.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-nonacosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9344000000-30fa4f0f13c726a81402	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-nonacosanone 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 - 2-Methyl-3-nonacosanone 10V, Positive-QTOF	splash10-000i-1001900000-368c904dd19cb4dc18c4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 20V, Positive-QTOF	splash10-00di-9224200000-556ffb72490968b849dc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 40V, Positive-QTOF	splash10-00di-9112000000-cee63c5d3fb2d1542028	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 10V, Negative-QTOF	splash10-000i-0000900000-1984a9b4730fee9accbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 20V, Negative-QTOF	splash10-000i-3003900000-58118e44e52738a60a6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 40V, Negative-QTOF	splash10-014i-9002100000-07ecff9f68d15695a954	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 10V, Negative-QTOF	splash10-000i-0000900000-73b52613311553657a6a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 20V, Negative-QTOF	splash10-000i-1000900000-6374a756ff866c7477b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 40V, Negative-QTOF	splash10-000l-9102100000-0b98e4986d31993bbc47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 10V, Positive-QTOF	splash10-00kr-3001900000-61daaf0decc5f13fa734	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 20V, Positive-QTOF	splash10-014i-9203800000-908aae15e4955adec7e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-nonacosanone 40V, Positive-QTOF	splash10-052f-9100000000-93afcbd6dc3555190ee8	2021-09-24	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

FDB001281

KNApSAcK ID

C00056561

Chemspider ID

30776801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14058700

PDB ID

Not Available

ChEBI ID

175528

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812851

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 2-Methyl-3-nonacosanone (HMDB0029993)

MOL for HMDB0029993 (2-Methyl-3-nonacosanone)

3D MOL for HMDB0029993 (2-Methyl-3-nonacosanone)

3D SDF for HMDB0029993 (2-Methyl-3-nonacosanone)

3D-SDF for HMDB0029993 (2-Methyl-3-nonacosanone)

PDB for HMDB0029993 (2-Methyl-3-nonacosanone)

3D PDB for HMDB0029993 (2-Methyl-3-nonacosanone)

SMILES for HMDB0029993 (2-Methyl-3-nonacosanone)

INCHI for HMDB0029993 (2-Methyl-3-nonacosanone)

Structure for HMDB0029993 (2-Methyl-3-nonacosanone)

3D Structure for HMDB0029993 (2-Methyl-3-nonacosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra