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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:20:05 UTC

Update Date

2021-09-23 22:20:05 UTC

HMDB ID

HMDB0302983

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetracosanedioic acid

Description

Tetracosanedioic acid, also known as tetracosanedioate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, tetracosanedioic acid is considered to be a fatty acid lipid molecule. Tetracosanedioic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Tetracosanedioic acid can be found in potato, which makes tetracosanedioic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533004161516512D          

 28 27  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0302983
     RDKit          3D
Tetracosanedioic acid
 74 73  0  0  0  0  0  0  0  0999 V2000
    9.1686   -2.7781    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -2.2977    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -2.2081    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923   -1.8296    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073   -0.4640    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167   -0.4032    2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405   -1.2665    2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -0.8730    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5419    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.9321    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.8216   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.2248   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    0.3679   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.7690   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    2.1793   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    2.5277   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    1.6488   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.0720   -2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.2836   -2.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -0.1808   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -0.9366   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -0.7184   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060   -1.1650    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.9849    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2598   -1.7072    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577   -1.4276    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252   -2.3616    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098   -0.1302    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994   -1.5543   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -2.5824    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469   -1.7401   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    0.1865    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.0104    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    0.6453    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826   -0.7031    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545   -2.3412    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -1.2284    3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -0.9428    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -1.6058    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.2636    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.7119    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.8997    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.1757    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.1908   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    1.5197   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.1288   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    2.3001   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.7044   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.5294    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.1064   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.5056   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    2.2837   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.9260   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.3884   -3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    3.5952   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.7508   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.5922   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    3.1657   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    1.9734   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688    1.6612   -2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    1.4747   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.3719   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -0.5339   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -0.5751   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -2.0307   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489    0.3378   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886   -1.3164   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -0.4963   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -2.2074   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -1.3213    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.1235    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -2.8033    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -1.5156    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1881    0.1812    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
M  END


  Mrv1533004161516512D          

 28 27  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302983

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O4/c25-23(26)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(27)28/h1-22H2,(H,25,26)(H,27,28)

> <INCHI_KEY>
QXGVRGZJILVMDF-UHFFFAOYSA-N

> <FORMULA>
C24H46O4

> <MOLECULAR_WEIGHT>
398.628

> <EXACT_MASS>
398.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.55628342233062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosanedioic acid

> <ALOGPS_LOGP>
8.07

> <JCHEM_LOGP>
8.492890332666665

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
115.55699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302983
     RDKit          3D
Tetracosanedioic acid
 74 73  0  0  0  0  0  0  0  0999 V2000
    9.1686   -2.7781    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -2.2977    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -2.2081    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923   -1.8296    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073   -0.4640    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167   -0.4032    2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405   -1.2665    2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -0.8730    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5419    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.9321    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.8216   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.2248   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    0.3679   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.7690   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    2.1793   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    2.5277   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    1.6488   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.0720   -2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.2836   -2.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -0.1808   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -0.9366   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -0.7184   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060   -1.1650    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.9849    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2598   -1.7072    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577   -1.4276    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252   -2.3616    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098   -0.1302    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994   -1.5543   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -2.5824    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469   -1.7401   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    0.1865    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.0104    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    0.6453    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826   -0.7031    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545   -2.3412    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -1.2284    3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -0.9428    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -1.6058    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.2636    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.7119    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.8997    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.1757    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.1908   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    1.5197   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.1288   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    2.3001   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.7044   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.5294    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.1064   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.5056   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    2.2837   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.9260   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.3884   -3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    3.5952   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.7508   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.5922   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    3.1657   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    1.9734   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688    1.6612   -2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    1.4747   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.3719   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -0.5339   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -0.5751   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -2.0307   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489    0.3378   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886   -1.3164   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -0.4963   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -2.2074   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -1.3213    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.1235    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -2.8033    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -1.5156    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1881    0.1812    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      22.743  14.670   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      24.076  16.980   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      56.085  15.440   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      54.751  13.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0302983
HETATM    1  O1  UNL     1       9.169  -2.778   2.367  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.357  -2.298   1.221  1.00  0.00           C  
HETATM    3  O2  UNL     1      10.660  -2.208   0.704  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.192  -1.830   0.426  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.807  -0.464   0.904  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.417  -0.403   2.346  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.241  -1.267   2.684  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.013  -0.873   1.890  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.594   0.542   2.142  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.376   0.932   1.346  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.588   0.822  -0.131  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.358   1.225  -0.924  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.171   0.368  -0.588  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.044   0.769  -1.399  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.469   2.179  -1.183  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.666   2.528  -2.023  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.855   1.649  -1.683  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.984   2.072  -2.559  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.216   1.284  -2.278  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.970  -0.181  -2.513  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.244  -0.937  -2.255  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.725  -0.718  -0.850  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.706  -1.165   0.135  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.079  -0.985   1.565  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.260  -1.707   2.080  1.00  0.00           C  
HETATM   26  C24 UNL     1      -8.558  -1.428   1.491  1.00  0.00           C  
HETATM   27  O3  UNL     1      -9.325  -2.362   1.099  1.00  0.00           O  
HETATM   28  O4  UNL     1      -9.010  -0.130   1.335  1.00  0.00           O  
HETATM   29  H1  UNL     1      10.799  -1.554  -0.066  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.389  -2.582   0.567  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.447  -1.740  -0.653  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.716   0.186   0.785  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.031   0.010   0.253  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.179   0.645   2.601  1.00  0.00           H  
HETATM   35  H7  UNL     1       8.283  -0.703   2.972  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.455  -2.341   2.420  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.077  -1.228   3.777  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.322  -0.943   0.820  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.226  -1.606   2.162  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.376   1.264   1.916  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.319   0.712   3.223  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.975   1.900   1.663  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.582   0.176   1.622  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.926  -0.191  -0.425  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.415   1.520  -0.456  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.539   1.129  -2.016  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.116   2.300  -0.750  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.353  -0.704  -0.792  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.934   0.529   0.489  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.880   0.106  -1.031  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.138   0.506  -2.441  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.785   2.284  -0.113  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.317   2.926  -1.435  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.404   2.388  -3.101  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.919   3.595  -1.799  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.139   1.751  -0.632  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.586   0.592  -1.895  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.161   3.166  -2.382  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.669   1.973  -3.622  1.00  0.00           H  
HETATM   60  H32 UNL     1      -6.069   1.661  -2.904  1.00  0.00           H  
HETATM   61  H33 UNL     1      -5.474   1.475  -1.194  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.681  -0.372  -3.579  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.151  -0.534  -1.885  1.00  0.00           H  
HETATM   64  H36 UNL     1      -6.998  -0.575  -3.005  1.00  0.00           H  
HETATM   65  H37 UNL     1      -6.123  -2.031  -2.442  1.00  0.00           H  
HETATM   66  H38 UNL     1      -7.049   0.338  -0.690  1.00  0.00           H  
HETATM   67  H39 UNL     1      -7.689  -1.316  -0.750  1.00  0.00           H  
HETATM   68  H40 UNL     1      -4.801  -0.496  -0.021  1.00  0.00           H  
HETATM   69  H41 UNL     1      -5.346  -2.207  -0.085  1.00  0.00           H  
HETATM   70  H42 UNL     1      -5.199  -1.321   2.186  1.00  0.00           H  
HETATM   71  H43 UNL     1      -6.126   0.124   1.758  1.00  0.00           H  
HETATM   72  H44 UNL     1      -7.028  -2.803   2.020  1.00  0.00           H  
HETATM   73  H45 UNL     1      -7.285  -1.516   3.203  1.00  0.00           H  
HETATM   74  H46 UNL     1      -9.188   0.181   0.382  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   27   28
CONECT   28   74
END

HMDB0302983
     RDKit          3D
Tetracosanedioic acid
 74 73  0  0  0  0  0  0  0  0999 V2000
    9.1686   -2.7781    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -2.2977    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -2.2081    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923   -1.8296    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073   -0.4640    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167   -0.4032    2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405   -1.2665    2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -0.8730    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5419    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.9321    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.8216   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.2248   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    0.3679   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.7690   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    2.1793   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    2.5277   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    1.6488   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.0720   -2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.2836   -2.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -0.1808   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -0.9366   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -0.7184   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060   -1.1650    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.9849    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2598   -1.7072    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577   -1.4276    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252   -2.3616    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098   -0.1302    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994   -1.5543   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -2.5824    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469   -1.7401   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    0.1865    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.0104    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    0.6453    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826   -0.7031    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545   -2.3412    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -1.2284    3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -0.9428    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -1.6058    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.2636    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.7119    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.8997    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.1757    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.1908   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    1.5197   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.1288   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    2.3001   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.7044   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.5294    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.1064   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.5056   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    2.2837   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.9260   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.3884   -3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    3.5952   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.7508   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.5922   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    3.1657   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    1.9734   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688    1.6612   -2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    1.4747   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.3719   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -0.5339   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -0.5751   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -2.0307   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489    0.3378   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886   -1.3164   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -0.4963   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -2.2074   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -1.3213    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.1235    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -2.8033    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -1.5156    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1881    0.1812    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetracosanedioate	Generator

Chemical Formula

C₂₄H₄₆O₄

Average Molecular Weight

398.628

Monoisotopic Molecular Weight

398.339609961

IUPAC Name

tetracosanedioic acid

Traditional Name

tetracosanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C24H46O4/c25-23(26)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(27)28/h1-22H2,(H,25,26)(H,27,28)

InChI Key

QXGVRGZJILVMDF-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
Dicarboxylic 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

Dicarboxylic acids (LMFA01170039 )

Ontology

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.07	ALOGPS
logP	8.49	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	115.56 m³·mol⁻¹	ChemAxon
Polarizability	52.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	213.645	32859911
AllCCS	[M+H-H2O]+	211.518	32859911
AllCCS	[M+Na]+	216.164	32859911
AllCCS	[M+NH4]+	215.604	32859911
AllCCS	[M-H]-	202.364	32859911
AllCCS	[M+Na-2H]-	204.621	32859911
AllCCS	[M+HCOO]-	207.269	32859911
DeepCCS	[M+H]+	193.711	30932474
DeepCCS	[M-H]-	191.353	30932474
DeepCCS	[M-2H]-	224.239	30932474
DeepCCS	[M+Na]+	199.804	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 10V, Positive-QTOF	splash10-000t-0009000000-183f6b485220585082d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 20V, Positive-QTOF	splash10-0f81-0029000000-ec0e8fdff9bc5223b9b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 40V, Positive-QTOF	splash10-052f-7794000000-7cf413fa740f8db8f242	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 10V, Negative-QTOF	splash10-0002-0009000000-a5b307f02e28327213d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 20V, Negative-QTOF	splash10-0002-1009000000-c7f49525c93dc54d89af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 40V, Negative-QTOF	splash10-0a4i-9113000000-a43fd6174134d12b6ab6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 10V, Positive-QTOF	splash10-001i-1109000000-ad9390da3259a9d87110	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 20V, Positive-QTOF	splash10-001i-2139000000-08547148f2e7bb6fe876	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 40V, Positive-QTOF	splash10-05nb-9110000000-afd53371f851e0bd9e6c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 10V, Negative-QTOF	splash10-0002-0009000000-834a1ef1fb51d0a473c5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 20V, Negative-QTOF	splash10-004i-0009000000-d7b1a045c3f0e93f2300	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanedioic acid 40V, Negative-QTOF	splash10-054o-9325000000-189e9413ac5af64f20e3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007145

KNApSAcK ID

Not Available

Chemspider ID

2006683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2724554

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tetracosanedioic acid (HMDB0302983)

MOL for HMDB0302983 (Tetracosanedioic acid)

3D MOL for HMDB0302983 (Tetracosanedioic acid)

3D SDF for HMDB0302983 (Tetracosanedioic acid)

3D-SDF for HMDB0302983 (Tetracosanedioic acid)

PDB for HMDB0302983 (Tetracosanedioic acid)

3D PDB for HMDB0302983 (Tetracosanedioic acid)

SMILES for HMDB0302983 (Tetracosanedioic acid)

INCHI for HMDB0302983 (Tetracosanedioic acid)

Structure for HMDB0302983 (Tetracosanedioic acid)

3D Structure for HMDB0302983 (Tetracosanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra