NP-MRD: Showing NP-Card for Tricosanoic acid (NP0001131)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-03 04:22:51 UTC

NP-MRD ID

NP0001131

Natural Product DOI

https://doi.org/10.57994/3000

Secondary Accession Numbers

None

Natural Product 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>
NP0001131

> <DATABASE_NAME>
NP-MRD

> <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
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 11 12  1  0
 12 13  1  0
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 15 16  1  0
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 18 19  1  0
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 22 23  1  0
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 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
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 19 63  1  0
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 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

Synonyms

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

Chemical Formula

C₂₃H₄₆O₂

Average Mass

354.6101 Da

Monoisotopic Mass

354.34978 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-27	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CDCl₃, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	varshavi.d26@gmail.com	Not Available	Not Available	2021-07-25	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Aplysina lacunosa	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Callyspongia fallax	LOTUS Database	35616633
Capra aegagrus hircus	FooDB	FooDB
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cecropia pachystachya	LOTUS Database	35616633
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Citrus bergamia	KNApSAcK Database	22123792
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Curcuma ochrorhiza	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Erylus formosus	LOTUS Database	35616633
Gallus gallus	FooDB	FooDB
Ganoderma applanatum	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Nelumbo nucifera	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pinus radiata	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Psammosilene tunicoides	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Ruscus aculeatus	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Solanum tuberosum	KNApSAcK Database	22123792
Struthio camelus	FooDB	FooDB
Suberites massa	LOTUS Database	35616633
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Traversia baccharoides	LOTUS Database	35616633
Tripneustes ventricosus	LOTUS Database	35616633
Tripterygium hypoglaucum	KNApSAcK Database	22123792
Triticum aestivum	KNApSAcK Database	22123792

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 )

Physical Properties

State

Solid

Experimental 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

Predicted 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

External Links

HMDB ID

HMDB0001160

DrugBank ID

DB03500

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002894

KNApSAcK ID

C00053866

Chemspider ID

16170

KEGG Compound ID

Not Available

BioCyc ID

CPD-7834

BiGG ID

Not Available

Wikipedia Link

Tricosylic acid

METLIN ID

4211

PubChem Compound

17085

PDB ID

Not Available

ChEBI ID

42394

Good Scents ID

rw1292281

References

General References

Kotlega D, Peda B, Palma J, Zembron-Lacny A, Golab-Janowska M, Masztalewicz M, Nowacki P, Szczuko M: Free Fatty Acids Are Associated with the Cognitive Functions in Stroke Survivors. Int J Environ Res Public Health. 2021 Jun 16;18(12). pii: ijerph18126500. doi: 10.3390/ijerph18126500. [PubMed:34208689 ]
Li D, Misialek JR, Jing M, Tsai MY, Eckfeldt JH, Steffen LM, Knopman D, Wruck L, Gottesman R, Mosley TH, Sharrett AR, Alonso A: Plasma phospholipid very-long-chain SFAs in midlife and 20-year cognitive change in the Atherosclerosis Risk in Communities (ARIC): a cohort study. Am J Clin Nutr. 2020 Jun 1;111(6):1252-1258. doi: 10.1093/ajcn/nqaa048. [PubMed:32320012 ]
Das N, Bhattacharya A, Kumar Mandal S, Debnath U, Dinda B, Mandal SC, Kumar Sinhamahapatra P, Kumar A, Dutta Choudhury M, Maiti S, Palit P: Ichnocarpus frutescens (L.) R. Br. root derived phyto-steroids defends inflammation and algesia by pulling down the pro-inflammatory and nociceptive pain mediators: An in-vitro and in-vivo appraisal. Steroids. 2018 Nov;139:18-27. doi: 10.1016/j.steroids.2018.09.005. Epub 2018 Sep 12. [PubMed:30217788 ]
Moridi Farimani M, Nazarianpoor E, Rustaie A, Akhbari M: Phytochemical constituents and biological activities of Cleome iberica DC. Nat Prod Res. 2017 Jun;31(11):1329-1332. doi: 10.1080/14786419.2016.1239093. Epub 2016 Oct 12. [PubMed:27731648 ]
http://www.patentstorm.us/patents/4874791-description.html [Link]
http://www.rain-tree.com/peppertree.htm [Link]

Showing NP-Card for Tricosanoic acid (NP0001131)

MOL for NP0001131 (Tricosanoic acid)

3D MOL for NP0001131 (Tricosanoic acid)

3D SDF for NP0001131 (Tricosanoic acid)

3D-SDF for NP0001131 (Tricosanoic acid)

PDB for NP0001131 (Tricosanoic acid)

3D PDB for NP0001131 (Tricosanoic acid)

SMILES for NP0001131 (Tricosanoic acid)

INCHI for NP0001131 (Tricosanoic acid)

Structure for NP0001131 (Tricosanoic acid)

3D Structure for NP0001131 (Tricosanoic acid)