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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:46 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031951

Secondary Accession Numbers

HMDB31951

Metabolite Identification

Common Name

28-Methyl-27-nonacosenoic acid

Description

28-Methyl-27-nonacosenoic acid, also known as 28-methylnonacos-27-enoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a small amount of articles have been published on 28-Methyl-27-nonacosenoic acid.

Structure

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


  Mrv0541 05061306152D          

 32 31  0  0  0  0            999 V2000
   20.1157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END

HMDB0031951
     RDKit          3D
28-Methyl-27-nonacosenoic acid
 90 89  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061306152D          

 32 31  0  0  0  0            999 V2000
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  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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031951

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)

> <INCHI_KEY>
ZMHHQHCAPNQNJR-UHFFFAOYSA-N

> <FORMULA>
C30H58O2

> <MOLECULAR_WEIGHT>
450.7803

> <EXACT_MASS>
450.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
63.51503916924651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-methylnonacos-27-enoic acid

> <ALOGPS_LOGP>
9.88

> <JCHEM_LOGP>
11.917415037666665

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
142.29520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-methylnonacos-27-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031951
     RDKit          3D
28-Methyl-27-nonacosenoic acid
 90 89  0  0  0  0  0  0  0  0999 V2000
   -9.3880   -0.8860   -4.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3079   -1.4273   -3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -2.7901   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052   -0.7288   -2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230    0.6357   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    1.6188   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    1.2583   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    1.2481    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    0.8451    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.5459    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    1.5971    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    2.3746    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    1.6878    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.4486    2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    2.0712    3.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.7875    3.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.4801    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -1.6890    3.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -1.8593    2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -3.0848    3.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -3.5496    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -2.7570    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.4384    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -1.5703   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.2852   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    0.3073   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    1.6098   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    1.4258   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    0.4089   -3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292    0.8498   -4.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    2.0147   -4.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.0105   -3.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6302   -1.5739   -5.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2748   -0.6980   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1025    0.0997   -4.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592   -2.7852   -4.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -3.5156   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048   -3.1426   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937   -1.1556   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1786    0.8318   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6907    0.6754   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517    1.4928   -3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    2.6360   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    0.3146   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    2.0491   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472    0.5371    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7684    2.2687    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.2997    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    0.8228    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    2.6266    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.1150    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.9230   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    0.5255    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    2.3801   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    3.3821    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.6681    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.7267    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    3.5231    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    2.5583    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    2.8735    3.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    2.2929    4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.6911    2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.8714    4.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -0.4705    4.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -0.6703    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.5306    4.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -2.5784    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9444    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -2.0004    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -3.9347    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -2.8872    4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -4.5341    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -3.9131    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -3.3751    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -2.5696    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -0.6615    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976   -1.1880    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -2.3208   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -2.0899    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.5328   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.4220   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    0.5611    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -0.4263   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    2.0024   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2988   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    2.3942   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.1632   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -0.6026   -3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    0.4123   -4.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5252    0.0827   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 32 90  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      37.549   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.216  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.879   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.546   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.214   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.881   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.215   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.548   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.882   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.216   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3    4    5                                                       
CONECT    4    3    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   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29    1    2   27                                                  
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0031951
HETATM    1  C1  UNL     1      -9.388  -0.886  -4.166  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.308  -1.427  -3.320  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.788  -2.790  -3.597  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.805  -0.729  -2.333  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.323   0.636  -2.047  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.222   1.619  -2.234  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.047   1.258  -1.323  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.369   1.248   0.111  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.357   0.845   1.104  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.091   1.546   1.312  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.063   1.597   0.252  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.814   2.375   0.670  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.148   1.688   1.877  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.073   2.449   2.263  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.881   2.071   3.410  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.596   0.787   3.540  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.847  -0.480   3.571  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.745  -1.689   3.817  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.807  -1.859   2.733  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.585  -3.085   3.130  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.669  -3.550   2.246  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.863  -2.757   1.975  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.786  -1.438   1.313  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.122  -1.570  -0.021  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.976  -0.285  -0.782  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.337   0.307  -1.006  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.315   1.610  -1.774  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.712   1.426  -3.157  1.00  0.00           C  
HETATM   29  C29 UNL     1       6.522   0.409  -3.949  1.00  0.00           C  
HETATM   30  C30 UNL     1       7.929   0.850  -4.089  1.00  0.00           C  
HETATM   31  O1  UNL     1       8.240   2.015  -4.469  1.00  0.00           O  
HETATM   32  O2  UNL     1       9.007  -0.010  -3.801  1.00  0.00           O  
HETATM   33  H1  UNL     1      -9.630  -1.574  -5.016  1.00  0.00           H  
HETATM   34  H2  UNL     1     -10.275  -0.698  -3.533  1.00  0.00           H  
HETATM   35  H3  UNL     1      -9.102   0.100  -4.620  1.00  0.00           H  
HETATM   36  H4  UNL     1      -7.059  -2.785  -4.436  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.605  -3.516  -3.811  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.205  -3.143  -2.700  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.994  -1.156  -1.707  1.00  0.00           H  
HETATM   40  H8  UNL     1      -9.179   0.832  -2.757  1.00  0.00           H  
HETATM   41  H9  UNL     1      -8.691   0.675  -1.006  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.852   1.493  -3.282  1.00  0.00           H  
HETATM   43  H11 UNL     1      -7.592   2.636  -2.058  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.611   0.315  -1.665  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.291   2.049  -1.603  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.247   0.537   0.274  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.768   2.269   0.450  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.167  -0.300   1.000  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.926   0.823   2.112  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.314   2.627   1.587  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.622   1.115   2.269  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.370   1.923  -0.742  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.693   0.525   0.077  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.077   2.380  -0.152  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.076   3.382   1.006  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.948   0.668   1.490  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.866   1.727   2.714  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.292   3.523   2.407  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.715   2.558   1.337  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.718   2.874   3.528  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.303   2.293   4.381  1.00  0.00           H  
HETATM   62  H30 UNL     1       2.326   0.691   2.651  1.00  0.00           H  
HETATM   63  H31 UNL     1       2.247   0.871   4.467  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.123  -0.471   4.411  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.248  -0.670   2.645  1.00  0.00           H  
HETATM   66  H34 UNL     1       2.241  -1.531   4.787  1.00  0.00           H  
HETATM   67  H35 UNL     1       1.103  -2.578   3.776  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.412  -0.944   2.671  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.300  -2.000   1.757  1.00  0.00           H  
HETATM   70  H38 UNL     1       2.856  -3.935   3.372  1.00  0.00           H  
HETATM   71  H39 UNL     1       4.006  -2.887   4.182  1.00  0.00           H  
HETATM   72  H40 UNL     1       5.052  -4.534   2.720  1.00  0.00           H  
HETATM   73  H41 UNL     1       4.163  -3.913   1.288  1.00  0.00           H  
HETATM   74  H42 UNL     1       6.683  -3.375   1.472  1.00  0.00           H  
HETATM   75  H43 UNL     1       6.362  -2.570   2.996  1.00  0.00           H  
HETATM   76  H44 UNL     1       5.407  -0.662   1.949  1.00  0.00           H  
HETATM   77  H45 UNL     1       6.898  -1.188   1.057  1.00  0.00           H  
HETATM   78  H46 UNL     1       5.717  -2.321  -0.620  1.00  0.00           H  
HETATM   79  H47 UNL     1       4.135  -2.090   0.148  1.00  0.00           H  
HETATM   80  H48 UNL     1       4.463  -0.533  -1.743  1.00  0.00           H  
HETATM   81  H49 UNL     1       4.386   0.422  -0.160  1.00  0.00           H  
HETATM   82  H50 UNL     1       6.754   0.561   0.015  1.00  0.00           H  
HETATM   83  H51 UNL     1       7.039  -0.426  -1.435  1.00  0.00           H  
HETATM   84  H52 UNL     1       7.330   2.002  -1.815  1.00  0.00           H  
HETATM   85  H53 UNL     1       5.662   2.299  -1.222  1.00  0.00           H  
HETATM   86  H54 UNL     1       5.801   2.394  -3.681  1.00  0.00           H  
HETATM   87  H55 UNL     1       4.649   1.163  -3.090  1.00  0.00           H  
HETATM   88  H56 UNL     1       6.484  -0.603  -3.552  1.00  0.00           H  
HETATM   89  H57 UNL     1       6.057   0.412  -4.976  1.00  0.00           H  
HETATM   90  H58 UNL     1       9.525   0.083  -2.931  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   31   32
CONECT   32   90
END

HMDB0031951
     RDKit          3D
28-Methyl-27-nonacosenoic acid
 90 89  0  0  0  0  0  0  0  0999 V2000
   -9.3880   -0.8860   -4.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3079   -1.4273   -3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -2.7901   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052   -0.7288   -2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230    0.6357   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    1.6188   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    1.2583   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    1.2481    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    0.8451    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.5459    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    1.5971    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    2.3746    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    1.6878    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.4486    2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    2.0712    3.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.7875    3.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.4801    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -1.6890    3.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -1.8593    2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -3.0848    3.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -3.5496    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -2.7570    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.4384    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -1.5703   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.2852   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    0.3073   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    1.6098   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    1.4258   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    0.4089   -3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292    0.8498   -4.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    2.0147   -4.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.0105   -3.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6302   -1.5739   -5.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2748   -0.6980   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1025    0.0997   -4.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592   -2.7852   -4.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -3.5156   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048   -3.1426   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937   -1.1556   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1786    0.8318   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6907    0.6754   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517    1.4928   -3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    2.6360   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    0.3146   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    2.0491   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472    0.5371    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7684    2.2687    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.2997    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    0.8228    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    2.6266    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.1150    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.9230   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    0.5255    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    2.3801   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    3.3821    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.6681    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.7267    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    3.5231    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    2.5583    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    2.8735    3.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    2.2929    4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.6911    2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.8714    4.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -0.4705    4.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -0.6703    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.5306    4.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -2.5784    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9444    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -2.0004    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -3.9347    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -2.8872    4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -4.5341    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -3.9131    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -3.3751    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -2.5696    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -0.6615    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976   -1.1880    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -2.3208   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -2.0899    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.5328   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.4220   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    0.5611    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -0.4263   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    2.0024   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2988   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    2.3942   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.1632   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -0.6026   -3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    0.4123   -4.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5252    0.0827   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 32 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Methyl-27-nonacosenoate	Generator
28-Methylnonacos-27-enoate	HMDB

Chemical Formula

C₃₀H₅₈O₂

Average Molecular Weight

450.7803

Monoisotopic Molecular Weight

450.4436811

IUPAC Name

28-methylnonacos-27-enoic acid

Traditional Name

28-methylnonacos-27-enoic acid

CAS Registry Number

194345-53-4

SMILES

CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)

InChI Key

ZMHHQHCAPNQNJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Branched fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0031951)

Cellular substructure

Extracellular (HMDB: HMDB0031951)
Membrane (HMDB: HMDB0031951)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031951)

Source

Endogenous

Endogenous (HMDB: HMDB0031951)

Animal

Animal (HMDB: HMDB0031951)

Exogenous

Food

Food (HMDB: HMDB0031951)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031951)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031951)

Cellular process

Cell signaling (HMDB: HMDB0031951)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031951)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031951)

Nutrient

Nutrient (HMDB: HMDB0031951)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031951)

Emulsifier (HMDB: HMDB0031951)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.6e-09 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	2.3e-05 g/L	ALOGPS
logP	9.88	ALOGPS
logP	11.92	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	142.3 m³·mol⁻¹	ChemAxon
Polarizability	63.52 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]+	221.257	31661259
DarkChem	[M-H]-	218.824	31661259
DeepCCS	[M+H]+	212.02	30932474
DeepCCS	[M-H]-	209.662	30932474
DeepCCS	[M-2H]-	242.549	30932474
DeepCCS	[M+Na]+	218.113	30932474
AllCCS	[M+H]+	231.8	32859911
AllCCS	[M+H-H2O]+	230.1	32859911
AllCCS	[M+NH4]+	233.4	32859911
AllCCS	[M+Na]+	233.9	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	228.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Methyl-27-nonacosenoic acid	CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4576.7	Standard polar	33892256
28-Methyl-27-nonacosenoic acid	CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3239.2	Standard non polar	33892256
28-Methyl-27-nonacosenoic acid	CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3359.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Methyl-27-nonacosenoic acid,1TMS,isomer #1	CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	3453.9	Semi standard non polar	33892256
28-Methyl-27-nonacosenoic acid,1TBDMS,isomer #1	CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3763.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8951000000-f9ff1c87280407697000	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0avu-9550020000-0329be88fe172ad32c49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic acid 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 - 28-Methyl-27-nonacosenoic acid 10V, Positive-QTOF	splash10-0ue9-0001900000-aec6085272a5ef6f4ad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Positive-QTOF	splash10-0a4i-1437900000-ab4bb0996b70dd156c45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Positive-QTOF	splash10-00lg-6749000000-8b9ce82db83d8574c687	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 10V, Negative-QTOF	splash10-0002-0000900000-d92f214bf392a90283b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Negative-QTOF	splash10-052b-1000900000-533854b00d6bbdec85ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Negative-QTOF	splash10-0a4l-9111200000-ca9e5d90c57da9c6ef87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 10V, Positive-QTOF	splash10-0f89-5103900000-c1fe0f3e056e47663293	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Positive-QTOF	splash10-00lr-9105500000-7bb2d9ad4778c80555a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Positive-QTOF	splash10-05o1-9000000000-17b977698291e87d2acf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 10V, Negative-QTOF	splash10-0002-0000900000-8f63354e1f021e8d6b17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Negative-QTOF	splash10-000t-1000900000-a0261f525eb7a108e108	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Negative-QTOF	splash10-0006-9100100000-56498982057d52820ced	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB008642

KNApSAcK ID

Not Available

Chemspider ID

30776924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85742837

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828981

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 28-Methyl-27-nonacosenoic acid (HMDB0031951)

MOL for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

3D MOL for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

3D SDF for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

3D-SDF for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

PDB for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

3D PDB for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

SMILES for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

INCHI for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

Structure for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

3D Structure for HMDB0031951 (28-Methyl-27-nonacosenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra