NP-MRD: Showing NP-Card for Lignoceric acid (NP0331766)

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Record Information

Version

2.0

Created at

2023-08-15 16:00:43 UTC

Updated at

2024-09-03 04:16:49 UTC

NP-MRD ID

NP0331766

Natural Product DOI

https://doi.org/10.57994/0819

Secondary Accession Numbers

None

Natural Product 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. Tetracosanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. In humans, tetracosanoic acid is involved in the metabolic disorder called the carnitine-acylcarnitine translocase deficiency pathway. Tetracosanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Lignoceric acid was first documented in 2011 (PMID: 21781003). Based on a literature review a significant number of articles have been published on Tetracosanoic acid (PMID: 23157011) (PMID: 30200734) (PMID: 29376243) (PMID: 34368026) (PMID: 33778229) (PMID: 33392872).

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>
NP0331766

> <DATABASE_NAME>
NP-MRD

> <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
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    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
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 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
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  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
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 12 50  1  0
 12 51  1  0
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 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

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
FA(24:0)	HMDB
Tetracosanoic acid	MeSH

Chemical Formula

C₂₄H₄₈O₂

Average Mass

368.6367 Da

Monoisotopic Mass

368.36543 Da

IUPAC Name

tetracosanoic acid

Traditional Name

lignoceric acid

CAS Registry Number

Not Available

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-08-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-08-15	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0002003

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1287001

References

General References

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Bu MM, Yu SQ, Dong CZ: [Chemical constituents from fruits of Aristolochia mollissima and their nematicidal activity against root-knot nematode]. Zhongguo Zhong Yao Za Zhi. 2018 Aug;43(16):3307-3314. doi: 10.19540/j.cnki.cjcmm.20180514.001. [PubMed:30200734 ]
Gu Y, Zhang X, Chen YK, Zhao BW, Zhang YL: [Discover potential inhibitors of 5-LOX and LTA4H from Rhei Radix et Rhizoma, Notopterygii Rhizoma et Radix and Genitana Macrophyllae Radix based on molecular simulation methods]. Zhongguo Zhong Yao Za Zhi. 2017 Dec;42(23):4494-4502. doi: 10.19540/j.cnki.cjcmm.2017.0201. [PubMed:29376243 ]
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Wang W, Sheng Y: Ampicillin used in aseptic processing influences the production of pigments and fatty acids in Chlorella sorokiniana. World J Microbiol Biotechnol. 2021 Jan 4;37(1):3. doi: 10.1007/s11274-020-02985-1. [PubMed:33392872 ]
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Showing NP-Card for Lignoceric acid (NP0331766)

MOL for NP0331766 (Lignoceric acid)

3D MOL for NP0331766 (Lignoceric acid)

3D SDF for NP0331766 (Lignoceric acid)

3D-SDF for NP0331766 (Lignoceric acid)

PDB for NP0331766 (Lignoceric acid)

3D PDB for NP0331766 (Lignoceric acid)

SMILES for NP0331766 (Lignoceric acid)

INCHI for NP0331766 (Lignoceric acid)

Structure for NP0331766 (Lignoceric acid)

3D Structure for NP0331766 (Lignoceric acid)