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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:31 UTC

Update Date

2022-03-07 02:49:12 UTC

HMDB ID

HMDB0002003

Secondary Accession Numbers

HMDB02003

Metabolite Identification

Common Name

Tetracosanoic acid

Description

Tetracosanoic acid is a C24 straight-chain saturated fatty acid. It has a role as a volatile oil component, a plant metabolite, a human metabolite and a Daphnia tenebrosa metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetracosanoate. Tetracosanoic acid, also known as N-tetracosanoate or lignoceric acid, 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. Tetracosanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Tetracosanoic acid is a potentially toxic compound.

Structure

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


  Mrv1652309272007312D          

 26 25  0  0  0  0            999 V2000
 9995.7995 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5143 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2293 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9441 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6590 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3746 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0882 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8039 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5175 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2332 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9488 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6624 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3781 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0958 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8094 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5250 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2386 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0846 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3698 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6548 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9399 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2231 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5082 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7934 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0784 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7934 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  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
 15 16  1  0  0  0  0
 16 17  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0002003
     RDKit          3D
Tetracosanoic acid
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.2418    3.3083    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    2.2074    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    1.0675    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    0.3135   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -0.4112   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    0.3160    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.6597    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -1.4052   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -2.3027    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -3.1167   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -2.2850   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.3726   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -2.1557   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -1.2666   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.4601   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    0.4158   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.4324   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    0.4219    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -0.5383    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731    0.0926    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    0.8774    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527    1.5116    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0515    2.3055    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5795    1.5075   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4201    0.2879   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3100    2.1817   -1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    4.1989    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138    3.0885   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9228    3.6267   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    2.7477    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    2.0142    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    0.3595    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677    1.4675   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -0.4930   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    0.9233   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -1.3318    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -0.9149   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.8566    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    1.0113   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.0387    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.3705    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.6405   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.9652   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.7002    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -3.0121    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -3.7521   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -3.8144   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -2.9977   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.6924   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.6611   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.7672   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -2.6503    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -2.9452   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.6577    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -1.9933    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -1.1291   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.1145   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.0000   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    1.1536    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.1064   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.9984    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    1.0015   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    1.1022    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.2287    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.1686    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892   -0.6773    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.7844    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    1.6881    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665    0.1753   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8756    2.2133    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8426    0.7002    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8647    2.8225    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3899    3.1023   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1486    3.1463   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 26 74  1  0
M  END


  Mrv1652309272007312D          

 26 25  0  0  0  0            999 V2000
 9995.7995 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5143 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2293 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9441 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6590 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3746 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0882 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8039 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5175 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2332 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9488 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6624 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3781 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0958 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8094 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5250 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2386 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0846 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3698 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6548 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9399 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2231 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5082 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7934 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0784 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7934 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  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
 15 16  1  0  0  0  0
 16 17  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002003

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/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)26/h2-23H2,1H3,(H,25,26)

> <INCHI_KEY>
QZZGJDVWLFXDLK-UHFFFAOYSA-N

> <FORMULA>
C24H48O2

> <MOLECULAR_WEIGHT>
368.6367

> <EXACT_MASS>
368.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.573403392089986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosanoic acid

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
9.813132097666667

> <ALOGPS_LOGS>
-7.21

> <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>
113.89159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lignoceric acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002003
     RDKit          3D
Tetracosanoic acid
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.2418    3.3083    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    2.2074    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    1.0675    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    0.3135   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -0.4112   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    0.3160    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.6597    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -1.4052   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -2.3027    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -3.1167   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -2.2850   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.3726   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -2.1557   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -1.2666   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.4601   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    0.4158   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.4324   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    0.4219    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -0.5383    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731    0.0926    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    0.8774    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527    1.5116    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0515    2.3055    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5795    1.5075   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4201    0.2879   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3100    2.1817   -1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    4.1989    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138    3.0885   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9228    3.6267   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    2.7477    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    2.0142    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    0.3595    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677    1.4675   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -0.4930   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    0.9233   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -1.3318    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -0.9149   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.8566    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    1.0113   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.0387    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.3705    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.6405   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.9652   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.7002    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -3.0121    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -3.7521   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -3.8144   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -2.9977   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.6924   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.6611   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.7672   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -2.6503    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -2.9452   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.6577    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -1.9933    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -1.1291   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.1145   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.0000   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    1.1536    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.1064   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.9984    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    1.0015   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    1.1022    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.2287    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.1686    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892   -0.6773    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.7844    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    1.6881    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665    0.1753   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8756    2.2133    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8426    0.7002    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8647    2.8225    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3899    3.1023   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1486    3.1463   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 26 74  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    8658.8268663.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.1608663.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.4958663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8298663.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.1648663.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.4998663.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8318663.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.1678663.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.4998663.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.8358663.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.1718663.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.5038663.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.8398663.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.1798663.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.5118663.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.8478663.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.1798663.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8657.4918663.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8656.1578663.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8654.8228663.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8653.4888663.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8652.1508663.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8650.8158663.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8649.4818663.832   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8648.1468663.064   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8649.4818665.373   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    1   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0002003
HETATM    1  C1  UNL     1       8.242   3.308   0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.838   2.207   1.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.360   1.068   0.395  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.499   0.313  -0.516  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.308  -0.411  -0.053  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.185   0.316   0.563  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.065  -0.660   0.941  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.502  -1.405  -0.236  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.407  -2.303   0.323  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.749  -3.117  -0.757  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.105  -2.285  -1.819  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.029  -1.373  -1.321  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.084  -2.156  -0.671  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.197  -1.267  -0.153  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.836  -0.460  -1.229  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.923   0.416  -0.667  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.972  -0.432  -0.024  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.103   0.422   0.547  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.083  -0.538   1.161  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.273   0.093   1.791  1.00  0.00           C  
HETATM   21  C21 UNL     1      -8.038   0.877   0.751  1.00  0.00           C  
HETATM   22  C22 UNL     1      -9.253   1.512   1.379  1.00  0.00           C  
HETATM   23  C23 UNL     1     -10.052   2.305   0.403  1.00  0.00           C  
HETATM   24  C24 UNL     1     -10.579   1.507  -0.721  1.00  0.00           C  
HETATM   25  O1  UNL     1     -10.420   0.288  -0.860  1.00  0.00           O  
HETATM   26  O2  UNL     1     -11.310   2.182  -1.694  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.142   4.199   1.009  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.214   3.089  -0.014  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.923   3.627  -0.481  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.732   2.748   1.679  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.184   2.014   2.020  1.00  0.00           H  
HETATM   32  H6  UNL     1       9.878   0.360   1.122  1.00  0.00           H  
HETATM   33  H7  UNL     1      10.268   1.467  -0.179  1.00  0.00           H  
HETATM   34  H8  UNL     1       9.171  -0.493  -0.991  1.00  0.00           H  
HETATM   35  H9  UNL     1       8.258   0.923  -1.467  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.609  -1.332   0.555  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.880  -0.915  -0.988  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.379   0.857   1.502  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.744   1.011  -0.189  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.300  -0.039   1.449  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.454  -1.370   1.709  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.001  -0.641  -0.894  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.218  -1.965  -0.830  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.712  -1.700   0.907  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.911  -3.012   1.013  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.976  -3.752  -0.284  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.491  -3.814  -1.190  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.619  -2.998  -2.538  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.810  -1.692  -2.415  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.498  -0.661  -0.612  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.691  -0.767  -2.185  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.349  -2.650   0.227  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.480  -2.945  -1.328  1.00  0.00           H  
HETATM   54  H28 UNL     1      -0.878  -0.658   0.698  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.966  -1.993   0.246  1.00  0.00           H  
HETATM   56  H30 UNL     1      -2.351  -1.129  -1.981  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.106   0.115  -1.839  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.436   1.000  -1.483  1.00  0.00           H  
HETATM   59  H33 UNL     1      -2.511   1.154   0.072  1.00  0.00           H  
HETATM   60  H34 UNL     1      -4.421  -1.106  -0.774  1.00  0.00           H  
HETATM   61  H35 UNL     1      -3.580  -0.998   0.853  1.00  0.00           H  
HETATM   62  H36 UNL     1      -5.592   1.002  -0.264  1.00  0.00           H  
HETATM   63  H37 UNL     1      -4.738   1.102   1.320  1.00  0.00           H  
HETATM   64  H38 UNL     1      -6.467  -1.229   0.355  1.00  0.00           H  
HETATM   65  H39 UNL     1      -5.493  -1.169   1.881  1.00  0.00           H  
HETATM   66  H40 UNL     1      -7.889  -0.677   2.276  1.00  0.00           H  
HETATM   67  H41 UNL     1      -6.918   0.784   2.605  1.00  0.00           H  
HETATM   68  H42 UNL     1      -7.363   1.688   0.374  1.00  0.00           H  
HETATM   69  H43 UNL     1      -8.267   0.175  -0.072  1.00  0.00           H  
HETATM   70  H44 UNL     1      -8.876   2.213   2.155  1.00  0.00           H  
HETATM   71  H45 UNL     1      -9.843   0.700   1.863  1.00  0.00           H  
HETATM   72  H46 UNL     1     -10.865   2.823   0.964  1.00  0.00           H  
HETATM   73  H47 UNL     1      -9.390   3.102  -0.007  1.00  0.00           H  
HETATM   74  H48 UNL     1     -11.149   3.146  -1.942  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   25   26
CONECT   26   74
END

HMDB0002003
     RDKit          3D
Tetracosanoic acid
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.2418    3.3083    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    2.2074    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    1.0675    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    0.3135   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -0.4112   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    0.3160    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.6597    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -1.4052   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -2.3027    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -3.1167   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -2.2850   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.3726   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -2.1557   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -1.2666   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.4601   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    0.4158   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.4324   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    0.4219    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -0.5383    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731    0.0926    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    0.8774    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527    1.5116    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0515    2.3055    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5795    1.5075   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4201    0.2879   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3100    2.1817   -1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    4.1989    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138    3.0885   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9228    3.6267   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    2.7477    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    2.0142    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    0.3595    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677    1.4675   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -0.4930   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    0.9233   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -1.3318    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -0.9149   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.8566    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    1.0113   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.0387    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.3705    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.6405   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.9652   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.7002    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -3.0121    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -3.7521   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -3.8144   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -2.9977   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.6924   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.6611   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.7672   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -2.6503    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -2.9452   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.6577    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -1.9933    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -1.1291   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.1145   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.0000   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    1.1536    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.1064   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.9984    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    1.0015   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    1.1022    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.2287    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.1686    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892   -0.6773    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.7844    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    1.6881    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665    0.1753   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8756    2.2133    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8426    0.7002    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8647    2.8225    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3899    3.1023   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1486    3.1463   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 26 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]22-COOH	ChEBI
Lignoceric acid	ChEBI
Lignozerinsaeure	ChEBI
N-Tetracosanoic acid	ChEBI
Tetracosanic acid	ChEBI
Tetracosansaeure	ChEBI
Tetracosoic acid	ChEBI
Tetraeicosanoic acid	ChEBI
Tetraicosanoic acid	ChEBI
Lignocerate	Generator
N-Tetracosanoate	Generator
Tetracosanate	Generator
Tetracosoate	Generator
Tetraeicosanoate	Generator
Tetraicosanoate	Generator
Tetracosanoate	Generator
Lignoceric acid, silver (1+) salt	HMDB
Lignoceric acid, sodium salt	HMDB
Lignoceric acid, potassium salt	HMDB
Tetracosanoic acid, potassium salt (1:1)	HMDB
Potassium tetracosanoate	HMDB
Tetracosanoic acid	MeSH
FA(24:0)	PhytoBank

Chemical Formula

C₂₄H₄₈O₂

Average Molecular Weight

368.6367

Monoisotopic Molecular Weight

368.36543078

IUPAC Name

tetracosanoic acid

Traditional Name

lignoceric acid

CAS Registry Number

557-59-5

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C24H48O2/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)26/h2-23H2,1H3,(H,25,26)

InChI Key

QZZGJDVWLFXDLK-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:28866 )
straight-chain saturated fatty acid (CHEBI:28866 )
Straight chain fatty acids (C08320 )
Saturated fatty acids (C08320 )
Straight chain fatty acids (LMFA01010024 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Peroxisome (HMDB: HMDB0002003)
Adiposome (HMDB: HMDB0002003)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0002003)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0002003)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0002003)
Urine (HMDB: HMDB0002003)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002003)

Source

Endogenous

Endogenous (HMDB: HMDB0002003)

Plant

Animal

Animal (HMDB: HMDB0002003)

Exogenous

Food

Food (HMDB: HMDB0002003)

Pulse

Bean

Adzuki bean (FooDB: FOOD00198)

Cereal and cereal product

Cereal

Common buckwheat (FooDB: FOOD00079)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Process

Role

Biological role

Energy source (HMDB: HMDB0002003)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002003)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	84.2 °C	Not Available
Boiling Point	405.90 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	5.9e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	11.400 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	197.931	30932474
[M-H]-	Not Available	199.3	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000260

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	9.56	ALOGPS
logP	9.81	ChemAxon
logS	-7.2	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	22	ChemAxon
Refractivity	113.89 m³·mol⁻¹	ChemAxon
Polarizability	51.57 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]+	199.64	31661259
DarkChem	[M-H]-	199.786	31661259
DeepCCS	[M+H]+	194.372	30932474
DeepCCS	[M-H]-	190.352	30932474
DeepCCS	[M-2H]-	226.897	30932474
DeepCCS	[M+Na]+	203.187	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.2	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	203.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.66 minutes	32390414
Predicted by Siyang on May 30, 2022	32.2258 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3953.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	947.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	352.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	488.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	748.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1357.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1320.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2997.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	791.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2512.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1140.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	681.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1017.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	777.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetracosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3893.2	Standard polar	33892256
Tetracosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCC(O)=O	2703.4	Standard non polar	33892256
Tetracosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCC(O)=O	2764.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetracosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2836.6	Semi standard non polar	33892256
Tetracosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3094.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tetracosanoic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0159-1900000000-3507c183bf018486d18f	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetracosanoic acid GC-MS (1 TMS)	splash10-0159-2900000000-9dedfb3583ae4e553948	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetracosanoic acid EI-B (Non-derivatized)	splash10-07bf-9000000000-2ae141518702212751a7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetracosanoic acid GC-EI-TOF (Non-derivatized)	splash10-0159-1900000000-3507c183bf018486d18f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetracosanoic acid GC-MS (Non-derivatized)	splash10-0159-2900000000-9dedfb3583ae4e553948	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetracosanoic acid GC-EI-TOF (Non-derivatized)	splash10-0159-1900000000-2826f8c66ba3647dda0f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7690000000-51ad38c3eba8f98c3565	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9550000000-6d38b4af18d7872e12a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0avl-9200000000-6a6f857b59886189b246	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 - Tetracosanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-016r-0509000000-b590f3868a4aa3c86803	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-004i-0903000000-a6d1b482b61c2d36ee1d	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-004i-0900000000-4ef3dd8c92115a6d4e0c	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid EI-B (HITACHI M-80B) , Positive-QTOF	splash10-07bf-9000000000-2ae141518702212751a7	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-0a4i-0900000000-3c3e69329be8a7148076	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid ESI-TOF 20V, Negative-QTOF	splash10-004r-0791000000-10ab351997f48e512657	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-004r-0791000000-10ab351997f48e512657	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid ESI-TOF 30V, Negative-QTOF	splash10-004r-0791000000-10ab351997f48e512657	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid ESI-TOF 20V, Negative-QTOF	splash10-014i-0009000000-5c9df57aa4e8e48bd80f	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-014i-0009000000-a22a23dbfe780a163a38	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid ESI-TOF 10V, Negative-QTOF	splash10-014i-0009000000-7907c6ab3ef19e9cdf86	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid ESI-TOF 30V, Negative-QTOF	splash10-014i-0009000000-847587fdc96a653e9651	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid LC-ESI-TOF , negative-QTOF	splash10-014i-0009000000-5c9df57aa4e8e48bd80f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid LC-ESI-TOF , negative-QTOF	splash10-014i-0009000000-a22a23dbfe780a163a38	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid LC-ESI-TOF , negative-QTOF	splash10-014i-0009000000-847587fdc96a653e9651	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-3c3e69329be8a7148076	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid 30V, Positive-QTOF	splash10-014i-0009000000-847587fdc96a653e9651	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid 30V, Negative-QTOF	splash10-014i-0009000000-7bccb707d42bca681a58	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetracosanoic acid 10V, Positive-QTOF	splash10-014i-0009000000-a22a23dbfe780a163a38	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoic acid 10V, Positive-QTOF	splash10-0udi-0009000000-48bd2e6f8cbaa8fda6bd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoic acid 20V, Positive-QTOF	splash10-0kmi-2339000000-6881995e14be93cee803	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoic acid 40V, Positive-QTOF	splash10-0a4l-6982000000-bcce0a5d41ac456500c7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoic acid 10V, Negative-QTOF	splash10-014i-0009000000-249bc2a1e0da9132abb1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoic acid 20V, Negative-QTOF	splash10-01ba-0009000000-bb2e8d3e4fc1a5f88c77	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoic acid 40V, Negative-QTOF	splash10-0a4l-9113000000-18bb969031b0d8959a2f	2015-04-25	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

Cytoplasm
Extracellular
Membrane (predicted from logP)
Peroxisome

Biospecimen Locations

Blood
Feces

Tissue Locations

Fibroblasts

Pathways

Name	SMPDB/PathBank	KEGG
Biosynthesis of unsaturated fatty acids	Not Available
Adrenoleukodystrophy, X-linked		Not Available
Carnitine-acylcarnitine translocase deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.930 +/- 0.194 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Blood	Detected and Quantified	0.262 +/- 0.014 uM	Adult (>18 years old)	Both	Normal	20671299	details
Blood	Detected and Quantified	16.683 +/- 12.478 uM	Adult (>18 years old)	Female	Normal	9368807	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Available	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	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
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25105552	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	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

Ni Y, Xie G, Jia W: Metabonomics of human colorectal cancer: new approaches for early diagnosis and biomarker discovery. J Proteome Res. 2014 Sep 5;13(9):3857-70. doi: 10.1021/pr500443c. Epub 2014 Aug 14. [PubMed:25105552 ]
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
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

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

28866

Food Biomarker Ontology

Not Available

VMH ID

LGNC

MarkerDB ID

Not Available

Good Scents ID

rw1287001

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Galloway JH, Cartwright IJ, Bennett MJ: Abnormal myocardial lipid composition in an infant with type II glutaric aciduria. J Lipid Res. 1987 Mar;28(3):279-84. [PubMed:3572253 ]
Dhaunsi GS, Kaur J, Alsaeid K, Turner RB, Bitar MS: Very long chain fatty acids activate NADPH oxidase in human dermal fibroblasts. Cell Biochem Funct. 2005 Jan-Feb;23(1):65-8. [PubMed:15565636 ]
Petroni A, Blasevich M, Uziel G: Effects of the testosterone metabolite dihydrotestosterone and 5 alpha-androstan-3 alpha,17 beta-diol on very long chain fatty acid metabolism in X-adrenoleukodystrophic fibroblasts. Life Sci. 2003 Aug 8;73(12):1567-75. [PubMed:12865096 ]

Enzymes

Enzyme Details

1. Long-chain-fatty-acid--CoA ligase 1

General function:: Involved in catalytic activity
Specific function:: Activation of long-chain fatty acids for both synthesis of cellular lipids, and degradation via beta-oxidation. Preferentially uses palmitoleate, oleate and linoleate.
Gene Name:: ACSL1
Uniprot ID:: P33121
Molecular weight:: 77942.685

Showing metabocard for Tetracosanoic acid (HMDB0002003)

MOL for HMDB0002003 (Tetracosanoic acid)

3D MOL for HMDB0002003 (Tetracosanoic acid)

3D SDF for HMDB0002003 (Tetracosanoic acid)

3D-SDF for HMDB0002003 (Tetracosanoic acid)

PDB for HMDB0002003 (Tetracosanoic acid)

3D PDB for HMDB0002003 (Tetracosanoic acid)

SMILES for HMDB0002003 (Tetracosanoic acid)

INCHI for HMDB0002003 (Tetracosanoic acid)

Structure for HMDB0002003 (Tetracosanoic acid)

3D Structure for HMDB0002003 (Tetracosanoic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes