MiMeDB: Showing metabocard for lignoceric acid (MMDBc0033085)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:34:07 UTC

Update Date

2022-08-31 22:25:55 UTC

Metabolite ID

MMDBc0033085

Metabolite Identification

Common Name

lignoceric acid

Description

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. Based on a literature review a significant number of articles have been published on Tetracosanoic acid.

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>
MMDBc0033085

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₂₄H₄₈O₂

Average Mass

368.6367

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0159-1900000000-3507c183bf018486d18f	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-2900000000-9dedfb3583ae4e553948	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-07bf-9000000000-2ae141518702212751a7	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-1900000000-3507c183bf018486d18f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2900000000-9dedfb3583ae4e553948	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-1900000000-2826f8c66ba3647dda0f	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7690000000-51ad38c3eba8f98c3565	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9550000000-6d38b4af18d7872e12a9	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-016r-0509000000-b590f3868a4aa3c86803	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-0903000000-a6d1b482b61c2d36ee1d	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-0900000000-4ef3dd8c92115a6d4e0c	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-07bf-9000000000-2ae141518702212751a7	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0a4i-0900000000-3c3e69329be8a7148076	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004r-0791000000-10ab351997f48e512657	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004r-0791000000-10ab351997f48e512657	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-004r-0791000000-10ab351997f48e512657	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-014i-0009000000-5c9df57aa4e8e48bd80f	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0009000000-a22a23dbfe780a163a38	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0009000000-7907c6ab3ef19e9cdf86	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-014i-0009000000-847587fdc96a653e9651	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0009000000-5c9df57aa4e8e48bd80f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0009000000-a22a23dbfe780a163a38	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0009000000-847587fdc96a653e9651	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-3c3e69329be8a7148076	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0009000000-847587fdc96a653e9651	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-0009000000-7bccb707d42bca681a58	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-a22a23dbfe780a163a38	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-48bd2e6f8cbaa8fda6bd	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-2339000000-6881995e14be93cee803	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-6982000000-bcce0a5d41ac456500c7	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-249bc2a1e0da9132abb1	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-0009000000-bb2e8d3e4fc1a5f88c77	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9113000000-18bb969031b0d8959a2f	2015-04-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0avl-9200000000-6a6f857b59886189b246	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		2021-10-10	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Peroxisome

Biospecimen Locations

Blood
Feces
Fibroblasts

Tissue Locations

Fibroblasts

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192221	Long-chain-fatty-acid--CoA ligase 1	Unknown	P33121	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001123	Adenosine triphosphate	Adenosine monophosphate	Not Available	Fatty-Acid- Coenzyme A Ligase	VMH	15292367
MMDBr0001204	lignoceric acid	lignoceric acid	Solute carrier family 27 (fatty acid transporter), member 2	Fatty Acid Electroneutral Transport	VMH	10479480 12856180 15522816
MMDBr0001568	lignoceric acid	lignoceric acid	Solute carrier family 27 (fatty acid transporter), member 2	Fatty Acid Transport via Diffusion	VMH	11788354 12864740
MMDBr0002999	Adenosine triphosphate	ADP	Atp-binding cassette, sub-family a (abc1), member 1	ATP-Binding Cassette (ABC) Tcdb:3.A.1.211.1	VMH	16858612
MMDBr0003861	Water	Coenzyme A	Acyl-coa thioesterase 1	Palmitoyl Coenzyme A Hydrolase	VMH	10092594 10578051 16103133 16940157 9153233
MMDBr0003862	Water	Coenzyme A	Acyl-coa thioesterase 2	Palmitoyl Coenzyme A Hydrolase	VMH	10092594 10578051 16103133 16940157 9153233
MMDBr0003863	Water	Coenzyme A	Acyl-coa thioesterase 4	Palmitoyl Coenzyme A Hydrolase	VMH	10092594 10578051 16103133 16940157 9153233
MMDBr0005660	Adenosine triphosphate	Adenosine monophosphate	Solute carrier family 27 (fatty acid transporter), member 1	Lignocerate Transport by FATP	VMH	30371894
MMDBr0009988	Adenosine triphosphate	Adenosine monophosphate	Not Available	Long-Chain-Fatty-Acid Coenzyme A Ligase	VMH	30371894
MMDBr0010794	lignoceric acid	lignoceric acid	Not Available	HMR_9778	VMH	30371894
MMDBr0038707	lignoceric acid	Tetracosanoyl-CoA	Long-chain-fatty-acid--CoA ligase 1	Hydrolysis; Ligation	RHEA	34755880
MMDBr0039577	DG(24:0/24:0/0:0)	lignoceric acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039578	DG(24:0/26:0/0:0)	lignoceric acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039579	DG(24:0/26:1(11Z)/0:0)	lignoceric acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039580	DG(24:0/26:1(9Z)/0:0)	lignoceric acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039581	DG(24:0/28:0/0:0)	lignoceric acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039582	DG(24:0/28:1(11Z)/0:0)	lignoceric acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039583	DG(24:0/28:1(9Z)/0:0)	lignoceric acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Seed	Capsicum annuum	FooDB	31437929
Plant	Seed	Capsicum annuum var. annuum	FooDB	31437929
Plant	Seed	Vigna angularis	FooDB	31437929
Plant	Seed	Coffea arabica	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	0.262	0.014	uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Blood	Detected and Quantified	0.930	0.194	uM	Adult (>18 years old)	Both	Normal	HMDB	18953024
Human Blood	Detected and Quantified	0.930	0.194	uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	16.683	12.478	uM	Adult (>18 years old)	Female	Normal	HMDB	9368807
Human Fibroblasts	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified				Infant (0-1 year old)	NULL	Normal	HMDB	24628373
Human Feces	Detected but not Quantified				Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified				Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

HMDB ID

HMDB0002003

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

References

Synthesis Reference

Not Available

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 ]
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. doi: 10.1016/s0024-3205(03)00474-0. [PubMed:12865096 ]
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. doi: 10.1002/cbf.1173. [PubMed:15565636 ]

Showing metabocard for lignoceric acid (MMDBc0033085)

MOL for #<Metabolite:0x000055c7975e7b58>

3D MOL for #<Metabolite:0x000055c7975e7b58>

3D SDF for #<Metabolite:0x000055c7975e7b58>

3D-SDF for #<Metabolite:0x000055c7975e7b58>

PDB for #<Metabolite:0x000055c7975e7b58>

3D PDB for #<Metabolite:0x000055c7975e7b58>

SMILES for #<Metabolite:0x000055c7975e7b58>

INCHI for #<Metabolite:0x000055c7975e7b58>

Structure for #<Metabolite:0x000055c7975e7b58>

3D Structure for #<Metabolite:0x000055c7975e7b58>