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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:39:49 UTC

Update Date

2021-09-26 23:04:18 UTC

HMDB ID

HMDB0251991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bempedoic acid

Description

Bempedoic acid, also known as acide bempedoique or esp 55016, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on Bempedoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bempedoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bempedoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251991
     RDKit          3D
Bempedoic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
    6.6004    0.5315    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.3394   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    1.3322   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -1.1012   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.7675    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.2616    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.5068    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.9722    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -1.2578   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -0.6404   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.8624   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.5901    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.0332    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.7937   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.2099   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.5998    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    1.2192    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240    0.9453    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.8603    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -1.3954    0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.7269    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    0.6357   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    0.9591   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.5309   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    1.2662    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.9514    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -0.4169    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    1.0072   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.2290   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.8173    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3057   -1.6127   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -1.3038   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.8373    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -2.8623    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.7315    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -0.1747    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.1351   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -2.6198    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.1183    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.4294    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527   -2.3521   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.3330   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.4437    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.1827   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    0.9204    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.1542   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    2.0795    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.3418    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.3994   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.2592   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    2.3185   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956    0.9731   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9481    1.1026    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2635    2.2940    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    0.7017   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    0.0723    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.8232    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4150    1.2611    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -2.4061   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    1.2355   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 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
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
 24 60  1  0
M  END


  Mrv1652310201623022D          

 24 23  0  0  0  0            999 V2000
    1.9816    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251991

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
HYHMLYSLQUKXKP-UHFFFAOYSA-N

> <FORMULA>
C19H36O5

> <MOLECULAR_WEIGHT>
344.492

> <EXACT_MASS>
344.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07616104717432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
5.303054981333332

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.038331385301704

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.436271809057277

> <JCHEM_PKA_STRONGEST_BASIC>
-1.27482368880814

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
93.96849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251991
     RDKit          3D
Bempedoic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
    6.6004    0.5315    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.3394   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    1.3322   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -1.1012   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.7675    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.2616    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.5068    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.9722    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -1.2578   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -0.6404   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.8624   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.5901    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.0332    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.7937   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.2099   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.5998    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    1.2192    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240    0.9453    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.8603    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -1.3954    0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.7269    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    0.6357   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    0.9591   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.5309   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    1.2662    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.9514    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -0.4169    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    1.0072   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.2290   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.8173    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3057   -1.6127   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -1.3038   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.8373    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -2.8623    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.7315    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -0.1747    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.1351   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -2.6198    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.1183    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.4294    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527   -2.3521   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.3330   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.4437    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.1827   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    0.9204    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.1542   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    2.0795    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.3418    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.3994   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.2592   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    2.3185   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956    0.9731   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9481    1.1026    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2635    2.2940    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    0.7017   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    0.0723    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.8232    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4150    1.2611    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -2.4061   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    1.2355   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 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
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
 24 60  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       3.699   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.159   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.163   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.703   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.267   5.541   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.600   4.771   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.267   7.081   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.595   5.541   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.262   4.771   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.595   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   22                                             
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   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    9                                                            
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0251991
HETATM    1  C1  UNL     1       6.600   0.532   1.119  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.621   0.339  -0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.537   1.332  -0.008  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.316  -1.101  -0.122  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.700  -1.767   1.037  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.348  -1.262   1.370  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.362  -1.507   0.249  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.991  -0.972   0.599  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.062  -1.258  -0.576  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.522  -0.640  -1.726  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.367  -0.862  -0.234  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.477   0.590   0.090  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.892   1.033   0.448  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.839   0.794  -0.672  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.244   1.210  -0.480  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.010   0.600   0.639  1.00  0.00           C  
HETATM   17  C16 UNL     1      -7.426   1.219   0.548  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.524   0.945   2.017  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.189  -0.860   0.485  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.323  -1.395   0.416  1.00  0.00           O  
HETATM   21  O3  UNL     1      -5.105  -1.727   0.407  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.417   0.636  -1.324  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.613   0.959  -1.289  1.00  0.00           O  
HETATM   24  O5  UNL     1       5.756   0.531  -2.523  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.368   1.266   0.797  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.057   0.951   1.972  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.072  -0.417   1.395  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.610   1.007  -0.473  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.854   2.229  -0.648  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.405   1.817   0.992  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.306  -1.613  -0.392  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.714  -1.304  -1.062  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.374  -1.837   1.927  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.578  -2.862   0.746  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.941  -1.732   2.315  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.352  -0.175   1.578  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.762  -1.135  -0.688  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.269  -2.620   0.166  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.094   0.118   0.756  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.624  -1.429   1.523  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.053  -2.352  -0.755  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.527   0.333  -1.688  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.646  -1.444   0.657  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.973  -1.183  -1.085  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.792   0.920   0.874  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.208   1.154  -0.846  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.816   2.079   0.767  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.181   0.342   1.296  1.00  0.00           H  
HETATM   49  H25 UNL     1      -3.447   1.399  -1.546  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.748  -0.259  -1.030  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.276   2.318  -0.369  1.00  0.00           H  
HETATM   52  H28 UNL     1      -5.796   0.973  -1.420  1.00  0.00           H  
HETATM   53  H29 UNL     1      -7.948   1.103   1.515  1.00  0.00           H  
HETATM   54  H30 UNL     1      -7.263   2.294   0.329  1.00  0.00           H  
HETATM   55  H31 UNL     1      -7.926   0.702  -0.289  1.00  0.00           H  
HETATM   56  H32 UNL     1      -5.122   0.072   2.579  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.880   1.823   1.995  1.00  0.00           H  
HETATM   58  H34 UNL     1      -6.415   1.261   2.644  1.00  0.00           H  
HETATM   59  H35 UNL     1      -5.097  -2.406  -0.342  1.00  0.00           H  
HETATM   60  H36 UNL     1       5.129   1.236  -2.836  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   22
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   11   41
CONECT   10   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   18   19
CONECT   17   53   54   55
CONECT   18   56   57   58
CONECT   19   20   20   21
CONECT   21   59
CONECT   22   23   23   24
CONECT   24   60
END

HMDB0251991
     RDKit          3D
Bempedoic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
    6.6004    0.5315    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.3394   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    1.3322   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -1.1012   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.7675    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.2616    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.5068    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.9722    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -1.2578   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -0.6404   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.8624   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.5901    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.0332    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.7937   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.2099   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.5998    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    1.2192    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240    0.9453    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.8603    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -1.3954    0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.7269    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    0.6357   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    0.9591   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.5309   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    1.2662    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.9514    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -0.4169    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    1.0072   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.2290   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.8173    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3057   -1.6127   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -1.3038   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.8373    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -2.8623    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.7315    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -0.1747    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.1351   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -2.6198    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.1183    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.4294    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527   -2.3521   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.3330   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.4437    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.1827   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    0.9204    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.1542   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    2.0795    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.3418    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.3994   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.2592   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    2.3185   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956    0.9731   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9481    1.1026    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2635    2.2940    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    0.7017   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    0.0723    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.8232    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4150    1.2611    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -2.4061   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    1.2355   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 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
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
 24 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acide bempedoique	ChEBI
Acido bempedoico	ChEBI
Acidum bempedoicum	ChEBI
ESP 55016	ChEBI
ESP-55016	ChEBI
ETC 1002	ChEBI
ETC-1002	ChEBI
ETC1002	ChEBI
Nexletol	ChEBI
Bempedoate	Generator
ESP-55016ETC-1002bempedoIC ACID	ChEMBL
ESP-55016ETC-1002bempedoate	Generator
8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid	MeSH
Bempedoic acid	MeSH

Chemical Formula

C₁₉H₃₆O₅

Average Molecular Weight

344.492

Monoisotopic Molecular Weight

344.256274259

IUPAC Name

8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

Traditional Name

8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)

InChI Key

HYHMLYSLQUKXKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251991)

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	3.65	ALOGPS
logP	5.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	93.97 m³·mol⁻¹	ChemAxon
Polarizability	41.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	187.715	30932474
DeepCCS	[M-H]-	185.357	30932474
DeepCCS	[M-2H]-	218.314	30932474
DeepCCS	[M+Na]+	194.004	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.0369 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2838.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	668.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	672.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1341.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	553.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1526.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	290.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bempedoic acid	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O	3835.8	Standard polar	33892256
Bempedoic acid	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O	2267.5	Standard non polar	33892256
Bempedoic acid	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O	2492.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002p-3982000000-078ef1febabf6869a2a7	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 10V, Positive-QTOF	splash10-002b-0039000000-2b71bfe9a77bd207bd71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Positive-QTOF	splash10-0032-0295000000-43404950d96abe1b8e06	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Positive-QTOF	splash10-0il1-3690000000-8ec0c843d069286dd6a6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 10V, Negative-QTOF	splash10-0006-0019000000-e82cd2fb1f193d077800	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Negative-QTOF	splash10-0007-1198000000-9b1ac98721568e1c6bb0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Negative-QTOF	splash10-000l-9460000000-e25dfdb4de3e9505dca6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 10V, Positive-QTOF	splash10-004j-0359000000-5574ec17bea3f11762a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Positive-QTOF	splash10-055r-2972000000-153be6eb95b6d1f6a3a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Positive-QTOF	splash10-052e-9210000000-36629d01eef2414adacb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 10V, Negative-QTOF	splash10-0006-0009000000-bba84e9b269999dd29a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Negative-QTOF	splash10-0006-0029000000-d0178c9ca7f142f1d870	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Negative-QTOF	splash10-002f-9885000000-c7980a11b9c36d8c609e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11936

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8648104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bempedoic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

149601

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bempedoic acid (HMDB0251991)

MOL for HMDB0251991 (Bempedoic acid)

3D MOL for HMDB0251991 (Bempedoic acid)

3D SDF for HMDB0251991 (Bempedoic acid)

3D-SDF for HMDB0251991 (Bempedoic acid)

PDB for HMDB0251991 (Bempedoic acid)

3D PDB for HMDB0251991 (Bempedoic acid)

SMILES for HMDB0251991 (Bempedoic acid)

INCHI for HMDB0251991 (Bempedoic acid)

Structure for HMDB0251991 (Bempedoic acid)

3D Structure for HMDB0251991 (Bempedoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra