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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001160

Secondary Accession Numbers

HMDB01160

Metabolite Identification

Common Name

Tricosanoic acid

Description

Tricosanoic acid, also known as N-tricosanoate or 22FA, 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. Tricosanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Tricosanoic acid is a potentially toxic compound.

Structure

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

HMDB0001160
     RDKit          3D
Tricosanoic acid
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.4682   -3.1265    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.9572    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -0.6885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.5258    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.3010    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4688    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.7549    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.5970   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.1730    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2537    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.7224   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6484   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0648   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.1248   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.6905   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4916   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    0.1255   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -1.0750   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.4333    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.3259    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    0.0520   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.1329   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265   -1.6066    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -0.8506    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015   -2.9320    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -3.3111   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -2.8605    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107   -4.0719    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.2344    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -1.8494   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -0.8718    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -0.5644   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    0.8238   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.3710    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    0.1695    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.5934    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.1809    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.3472    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.0457   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    2.6150    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.2876   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8888   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.2089    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.6946    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.7941    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.0731    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.5592    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.1913   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1171   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.1400   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.5185   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.1674   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.0265   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.3949   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    2.5818   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.4832    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.7530   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3254   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    1.0176   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -0.0016    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9401   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.9591   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.5783    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -2.4056    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.5538    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895   -0.6698    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374    0.8070   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.5062   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057   -0.7164   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   -1.9353   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466   -3.4385    0.6875 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  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
M  END


  Mrv1652309272007452D          

 25 24  0  0  0  0            999 V2000
10000.220510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.935610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.650510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.367910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.081610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.797310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.513110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.226710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.942410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.658210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.371910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.087610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.801310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.517110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.232810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.790610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.075810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.360810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.645710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.930710001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.215910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.501010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.785810001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.501010002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001160

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

> <INCHI_KEY>
XEZVDURJDFGERA-UHFFFAOYSA-N

> <FORMULA>
C23H46O2

> <MOLECULAR_WEIGHT>
354.6101

> <EXACT_MASS>
354.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39661022701987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosanoic acid

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
9.368563432666669

> <ALOGPS_LOGS>
-7.14

> <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>
109.29059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001160
     RDKit          3D
Tricosanoic acid
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.4682   -3.1265    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.9572    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -0.6885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.5258    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.3010    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4688    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.7549    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.5970   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.1730    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2537    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.7224   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6484   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0648   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.1248   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.6905   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4916   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    0.1255   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -1.0750   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.4333    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.3259    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    0.0520   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.1329   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265   -1.6066    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -0.8506    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015   -2.9320    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -3.3111   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -2.8605    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107   -4.0719    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.2344    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -1.8494   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -0.8718    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -0.5644   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    0.8238   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.3710    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    0.1695    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.5934    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.1809    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.3472    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.0457   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    2.6150    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.2876   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8888   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.2089    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.6946    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.7941    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.0731    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.5592    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.1913   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1171   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.1400   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.5185   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.1674   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.0265   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.3949   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    2.5818   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.4832    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.7530   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3254   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    1.0176   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -0.0016    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9401   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.9591   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.5783    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -2.4056    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.5538    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895   -0.6698    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374    0.8070   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.5062   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057   -0.7164   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   -1.9353   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466   -3.4385    0.6875 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  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.0788670.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.4138669.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.7488670.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.0878669.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8672.4198670.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8673.7558669.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8675.0918670.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8676.4238669.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8677.7598670.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8679.0958669.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8680.4288670.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8681.7638669.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8683.0968670.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8684.4328669.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8685.7688670.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.7448669.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.4098670.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.0758669.244   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.7408670.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8660.4058669.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8659.0718670.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8657.7368669.244   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8656.4028670.012   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8655.0678669.244   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8656.4028671.554   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                            
CONECT   16    1   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0001160
HETATM    1  C1  UNL     1       8.468  -3.127   0.124  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.498  -1.957   0.152  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.220  -0.688   0.530  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.325   0.526   0.573  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.253   0.301   1.590  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.302   1.469   1.707  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.595   1.755   0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.787   0.597  -0.079  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.708   0.173   0.882  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.719   1.254   1.167  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.027   1.722  -0.073  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.271   0.648  -0.775  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.443   1.065  -2.018  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.451   2.125  -1.728  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.498   1.690  -0.738  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.280   0.492  -1.208  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.301   0.125  -0.158  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.116  -1.075  -0.579  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.133  -1.433   0.478  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.111  -0.326   0.758  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.892   0.052  -0.486  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.668  -1.133  -1.023  1.00  0.00           C  
HETATM   23  C23 UNL     1      -9.626  -1.607   0.013  1.00  0.00           C  
HETATM   24  O1  UNL     1     -10.506  -0.851   0.513  1.00  0.00           O  
HETATM   25  O2  UNL     1      -9.602  -2.932   0.497  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.728  -3.311  -0.931  1.00  0.00           H  
HETATM   27  H2  UNL     1       9.382  -2.861   0.688  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.011  -4.072   0.509  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.706  -2.234   0.886  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.014  -1.849  -0.814  1.00  0.00           H  
HETATM   31  H6  UNL     1       8.717  -0.872   1.507  1.00  0.00           H  
HETATM   32  H7  UNL     1       9.053  -0.564  -0.201  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.960   0.824  -0.413  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.998   1.371   0.902  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.731   0.169   2.593  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.648  -0.593   1.405  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.536   1.181   2.453  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.824   2.347   2.115  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.286   2.046  -0.405  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.918   2.615   0.582  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.458  -0.288  -0.224  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.368   0.889  -1.063  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.167  -0.209   1.825  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.180  -0.695   0.444  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.928   0.794   1.832  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.141   2.073   1.773  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.309   2.559   0.152  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.765   2.191  -0.781  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.386   0.117  -0.051  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.016  -0.140  -1.096  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.313   1.519  -2.710  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.907   0.167  -2.487  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.951   3.026  -1.330  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.951   2.395  -2.688  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.173   2.582  -0.590  1.00  0.00           H  
HETATM   56  H31 UNL     1      -2.058   1.483   0.254  1.00  0.00           H  
HETATM   57  H32 UNL     1      -3.751   0.753  -2.171  1.00  0.00           H  
HETATM   58  H33 UNL     1      -2.549  -0.325  -1.371  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.988   1.018  -0.079  1.00  0.00           H  
HETATM   60  H35 UNL     1      -3.823  -0.002   0.812  1.00  0.00           H  
HETATM   61  H36 UNL     1      -5.539  -0.940  -1.583  1.00  0.00           H  
HETATM   62  H37 UNL     1      -4.418  -1.959  -0.633  1.00  0.00           H  
HETATM   63  H38 UNL     1      -5.539  -1.578   1.427  1.00  0.00           H  
HETATM   64  H39 UNL     1      -6.613  -2.406   0.291  1.00  0.00           H  
HETATM   65  H40 UNL     1      -6.563   0.554   1.102  1.00  0.00           H  
HETATM   66  H41 UNL     1      -7.790  -0.670   1.548  1.00  0.00           H  
HETATM   67  H42 UNL     1      -8.637   0.807  -0.160  1.00  0.00           H  
HETATM   68  H43 UNL     1      -7.249   0.506  -1.244  1.00  0.00           H  
HETATM   69  H44 UNL     1      -9.306  -0.716  -1.852  1.00  0.00           H  
HETATM   70  H45 UNL     1      -8.062  -1.935  -1.438  1.00  0.00           H  
HETATM   71  H46 UNL     1     -10.447  -3.438   0.688  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   24   25
CONECT   25   71
END

HMDB0001160
     RDKit          3D
Tricosanoic acid
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.4682   -3.1265    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.9572    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -0.6885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.5258    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.3010    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4688    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.7549    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.5970   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.1730    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2537    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.7224   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6484   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0648   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.1248   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.6905   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4916   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    0.1255   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -1.0750   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.4333    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.3259    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    0.0520   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.1329   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265   -1.6066    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -0.8506    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015   -2.9320    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -3.3111   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -2.8605    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107   -4.0719    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.2344    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -1.8494   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -0.8718    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -0.5644   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    0.8238   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.3710    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    0.1695    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.5934    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.1809    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.3472    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.0457   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    2.6150    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.2876   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8888   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.2089    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.6946    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.7941    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.0731    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.5592    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.1913   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1171   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.1400   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.5185   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.1674   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.0265   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.3949   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    2.5818   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.4832    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.7530   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3254   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    1.0176   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -0.0016    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9401   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.9591   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.5783    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -2.4056    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.5538    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895   -0.6698    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374    0.8070   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.5062   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057   -0.7164   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   -1.9353   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466   -3.4385    0.6875 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  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tricosanoic acid	ChEBI
N-Tricosanoate	Generator
Tricosanoate	Generator
22FA	HMDB
F23	HMDB
Tricosanoic acid, aluminum salt	MeSH, HMDB
Tricosanoic acid, calcium salt	MeSH, HMDB
Tricosanoic acid, lead salt	MeSH, HMDB
Tricosylate	Generator, HMDB
Tricosanoic acid	MeSH
23FA	PhytoBank
Tricosylic acid	PhytoBank
FA(23:0)	PhytoBank

Chemical Formula

C₂₃H₄₆O₂

Average Molecular Weight

354.6101

Monoisotopic Molecular Weight

354.349780716

IUPAC Name

tricosanoic acid

Traditional Name

tricosanoic acid

CAS Registry Number

2433-96-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

InChI Key

XEZVDURJDFGERA-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
Straight chain 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

very long-chain fatty acid (CHEBI:42394 )
straight-chain saturated fatty acid (CHEBI:42394 )
Straight chain fatty acids (LMFA01010023 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	77.0 - 79.0 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.9e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	196.3	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002152

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.39	ALOGPS
logP	9.37	ChemAxon
logS	-7.1	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	21	ChemAxon
Refractivity	109.29 m³·mol⁻¹	ChemAxon
Polarizability	49.4 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]+	196.528	31661259
DarkChem	[M-H]-	195.901	31661259
AllCCS	[M+H]+	207.618	32859911
AllCCS	[M-H]-	195.791	32859911
DeepCCS	[M+H]+	190.307	30932474
DeepCCS	[M-H]-	186.287	30932474
DeepCCS	[M-2H]-	223.042	30932474
DeepCCS	[M+Na]+	199.122	30932474
AllCCS	[M+H]+	207.6	32859911
AllCCS	[M+H-H2O]+	205.2	32859911
AllCCS	[M+NH4]+	209.8	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	197.8	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricosanoic acid	CCCCCCCCCCCCCCCCCCCCCCC(O)=O	3760.9	Standard polar	33892256
Tricosanoic acid	CCCCCCCCCCCCCCCCCCCCCCC(O)=O	2603.6	Standard non polar	33892256
Tricosanoic acid	CCCCCCCCCCCCCCCCCCCCCCC(O)=O	2664.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2738.2	Semi standard non polar	33892256
Tricosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2994.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tricosanoic acid GC-MS (1 TMS)	splash10-0159-2900000000-90925cf3c5c344889a87	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tricosanoic acid GC-MS (Non-derivatized)	splash10-0159-2900000000-90925cf3c5c344889a87	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8790000000-189d993955590b247b04	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9541000000-22eb85c1b6ca5b727ec2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0596-9201000000-4c4b474aedf9d85a53e1	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0pvr-0298000000-80b9daf5924525f32b70	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00di-3390000000-ac935102623d865e251d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-00l6-4980000000-ff160222688e5c3a5eba	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 40V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 30V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 20V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF , Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 40V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 30V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 20V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF , Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 40V, Negative-QTOF	splash10-05fr-0590000000-455d8ab1313a61d90f8c	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 30V, Negative-QTOF	splash10-0udi-0009000000-6cab4a327eae32b5f787	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-0udi-0029000000-37d069e8e40dc2126055	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF 20V, Negative-QTOF	splash10-0udi-0009000000-32d4687abf7d5b474472	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid ESI-TOF , Negative-QTOF	splash10-0udi-0009000000-0756d3aa19109128f075	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricosanoic acid LC-ESI-TOF , negative-QTOF	splash10-05fr-0590000000-455d8ab1313a61d90f8c	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoic acid 10V, Positive-QTOF	splash10-0a4r-0019000000-f057f22a9f1ae508491f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoic acid 20V, Positive-QTOF	splash10-0a4i-4698000000-93353ef0bd573ddf3856	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoic acid 40V, Positive-QTOF	splash10-0007-5890000000-a4664c743314ab26742e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoic acid 10V, Negative-QTOF	splash10-0udi-0009000000-e7720ae2787f40cc1c41	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoic acid 20V, Negative-QTOF	splash10-0zfr-1009000000-972e00d6c61341c05ce8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoic acid 40V, Negative-QTOF	splash10-0a4i-9122000000-1a4a94c95b1a24167584	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.033 +/- 0.004 uM	Adult (>18 years old)	Both	Normal	20671299	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs