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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:36:54 UTC

Update Date

2021-09-26 22:59:23 UTC

HMDB ID

HMDB0248871

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bardoxolone

Description

Bardoxolone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review a significant number of articles have been published on Bardoxolone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bardoxolone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bardoxolone 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

  Mrv1652309112104372D          

 36 40  0  0  0  0            999 V2000
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    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END

HMDB0248871
     RDKit          3D
Bardoxolone
 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112104372D          

 36 40  0  0  0  0            999 V2000
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  3  0  0  0  0
 20 30  1  0  0  0  0
 16 31  1  0  0  0  0
  8 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248871

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)

> <INCHI_KEY>
TXGZJQLMVSIZEI-UHFFFAOYSA-N

> <FORMULA>
C31H41NO4

> <MOLECULAR_WEIGHT>
491.672

> <EXACT_MASS>
491.303558804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.36475009824801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
6.404537853333334

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.596851513965622

> <JCHEM_PKA_STRONGEST_BASIC>
-5.339436600827095

> <JCHEM_POLAR_SURFACE_AREA>
95.22999999999999

> <JCHEM_REFRACTIVITY>
139.59310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248871
     RDKit          3D
Bardoxolone
 77 81  0  0  0  0  0  0  0  0999 V2000
    5.4566    2.5514    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    1.0773    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    0.4903    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.4442   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    0.2577   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -0.6122   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.9189   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -2.3113    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -2.6645   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.9284   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.5384   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -0.8399    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.7812    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.3702    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    1.4540   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    2.4380   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    1.4569   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    0.5866   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    0.6176   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    1.9869   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.3428   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -0.6155   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -1.5345   -3.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -2.2634   -4.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -0.0031   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    0.2528   -1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.3246    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736   -0.7379    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7759    1.6568    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    0.2525    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -1.0997    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.5599    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -0.4227    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.1242    2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -0.0452    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.9683    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    2.5780    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    2.8831   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    3.1592    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    0.9952    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    0.6727    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -0.5847    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.5508   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    1.0335   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.3732   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.1553   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -3.5359   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.7102   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.0656   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.6148   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -1.6247   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -2.5282    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -2.3328    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -1.2058    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7072    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    2.2139   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    2.8138   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    2.1778   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    2.0033   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.8143   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -1.6661    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0335   -0.3560    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263   -0.9068    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    1.5464    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    2.0819   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    2.4043    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    0.9858    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.8289    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -1.2494    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -2.0226   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.3970    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -0.0726    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -0.1812    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.2440    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.9341    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.8113    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    1.9983    1.0974 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  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 18  1  0
 30 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 17 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.076  -2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.976  -3.231   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.791  -1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16   32                                             
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10    2                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15    8   17   31                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   15   21   30                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
CONECT   30   20                                                            
CONECT   31   16                                                            
CONECT   32    8                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0248871
HETATM    1  C1  UNL     1       5.457   2.551   0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.049   1.077   0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.172   0.490   1.269  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.178   0.444  -0.940  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.883   0.258  -1.651  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.028  -0.612  -0.759  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.785  -1.919  -0.676  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.163  -2.311   0.446  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.059  -2.665  -1.792  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.752  -0.928  -1.500  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.686  -1.538  -0.645  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.422  -0.840   0.651  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.873  -1.781   1.778  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.322   0.370   0.789  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.878   1.454  -0.058  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.585   2.438  -0.422  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.491   1.457  -0.559  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.387   0.587  -0.144  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.786   0.618  -0.679  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.048   1.987  -1.244  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.992  -0.343  -1.793  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.269  -0.616  -2.087  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.606  -1.535  -3.150  1.00  0.00           C  
HETATM   24  N1  UNL     1      -4.880  -2.263  -4.025  1.00  0.00           N  
HETATM   25  C21 UNL     1      -5.375  -0.003  -1.356  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.479   0.253  -1.902  1.00  0.00           O  
HETATM   27  C22 UNL     1      -5.162   0.325   0.102  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.974  -0.738   0.844  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.776   1.657   0.459  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.696   0.253   0.448  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.377  -1.100   0.967  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.974  -1.560   0.721  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.993  -0.423   0.863  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.141   0.124   2.265  1.00  0.00           C  
HETATM   35  C30 UNL     1       2.788  -0.045   0.601  1.00  0.00           C  
HETATM   36  C31 UNL     1       3.750   0.968   1.079  1.00  0.00           C  
HETATM   37  H1  UNL     1       6.543   2.578   0.027  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.969   2.883  -0.740  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.131   3.159   1.065  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.144   0.995   0.995  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.890   0.673   2.315  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.206  -0.585   1.077  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.668  -0.551  -0.857  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.850   1.034  -1.626  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.101  -0.373  -2.558  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.404   1.155  -2.020  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.555  -3.536  -1.982  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.011  -1.710  -2.277  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.406  -0.066  -2.117  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.992  -2.615  -0.484  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.220  -1.625  -1.297  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.584  -2.528   1.366  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.058  -2.333   2.238  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.356  -1.206   2.617  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.252   0.707   1.857  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.793   2.214  -1.315  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.632   2.814  -0.676  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.118   2.178  -1.440  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.573   2.003  -2.269  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.203  -0.814  -2.356  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.081  -1.666   0.233  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.034  -0.356   0.944  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.626  -0.907   1.862  1.00  0.00           H  
HETATM   64  H28 UNL     1      -6.543   1.546   1.232  1.00  0.00           H  
HETATM   65  H29 UNL     1      -6.297   2.082  -0.446  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.019   2.404   0.766  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.542   0.986   1.291  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.062  -1.829   0.441  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.629  -1.249   2.053  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.947  -2.023  -0.299  1.00  0.00           H  
HETATM   71  H35 UNL     1      -1.786  -2.397   1.423  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.299  -0.073   2.926  1.00  0.00           H  
HETATM   73  H37 UNL     1      -2.056  -0.181   2.773  1.00  0.00           H  
HETATM   74  H38 UNL     1      -1.205   1.244   2.161  1.00  0.00           H  
HETATM   75  H39 UNL     1       2.877  -0.934   1.304  1.00  0.00           H  
HETATM   76  H40 UNL     1       3.963   0.811   2.184  1.00  0.00           H  
HETATM   77  H41 UNL     1       3.281   1.998   1.097  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   36
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   10   35
CONECT    7    8    8    9
CONECT    9   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   33
CONECT   13   52   53   54
CONECT   14   15   35   55
CONECT   15   16   16   17
CONECT   17   18   18   56
CONECT   18   19   33
CONECT   19   20   21   30
CONECT   20   57   58   59
CONECT   21   22   22   60
CONECT   22   23   25
CONECT   23   24   24   24
CONECT   25   26   26   27
CONECT   27   28   29   30
CONECT   28   61   62   63
CONECT   29   64   65   66
CONECT   30   31   67
CONECT   31   32   68   69
CONECT   32   33   70   71
CONECT   33   34
CONECT   34   72   73   74
CONECT   35   36   75
CONECT   36   76   77
END

HMDB0248871
     RDKit          3D
Bardoxolone
 77 81  0  0  0  0  0  0  0  0999 V2000
    5.4566    2.5514    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    1.0773    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    0.4903    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.4442   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    0.2577   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -0.6122   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.9189   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -2.3113    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -2.6645   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.9284   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.5384   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -0.8399    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.7812    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.3702    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    1.4540   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    2.4380   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    1.4569   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    0.5866   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    0.6176   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    1.9869   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.3428   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -0.6155   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -1.5345   -3.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -2.2634   -4.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -0.0031   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    0.2528   -1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.3246    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736   -0.7379    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7759    1.6568    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    0.2525    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -1.0997    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.5599    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -0.4227    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.1242    2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -0.0452    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.9683    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    2.5780    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    2.8831   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    3.1592    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    0.9952    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    0.6727    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -0.5847    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.5508   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    1.0335   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.3732   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.1553   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -3.5359   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.7102   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.0656   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.6148   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -1.6247   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -2.5282    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -2.3328    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -1.2058    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7072    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    2.2139   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    2.8138   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    2.1778   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    2.0033   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.8143   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -1.6661    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0335   -0.3560    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263   -0.9068    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    1.5464    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    2.0819   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    2.4043    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    0.9858    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.8289    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -1.2494    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -2.0226   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.3970    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -0.0726    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -0.1812    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.2440    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.9341    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.8113    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    1.9983    1.0974 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  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 18  1  0
 30 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 17 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₁NO₄

Average Molecular Weight

491.672

Monoisotopic Molecular Weight

491.303558804

IUPAC Name

11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylic acid

Traditional Name

11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(O)=O

InChI Identifier

InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)

InChI Key

TXGZJQLMVSIZEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Cyanide
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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: HMDB0248871)

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	5.39	ALOGPS
logP	6.4	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	139.59 m³·mol⁻¹	ChemAxon
Polarizability	55.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M-2H]-	241.855	30932474
DeepCCS	[M+Na]+	217.28	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bardoxolone	CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(O)=O	4487.9	Standard polar	33892256
Bardoxolone	CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(O)=O	3391.7	Standard non polar	33892256
Bardoxolone	CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(O)=O	4126.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bardoxolone,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C(O[Si](C)(C)C)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	3861.4	Semi standard non polar	33892256
Bardoxolone,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C(O[Si](C)(C)C)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	3684.8	Standard non polar	33892256
Bardoxolone,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C(O[Si](C)(C)C)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	4274.6	Standard polar	33892256
Bardoxolone,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C(O[Si](C)(C)C(C)(C)C)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	4265.8	Semi standard non polar	33892256
Bardoxolone,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C(O[Si](C)(C)C(C)(C)C)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	4113.9	Standard non polar	33892256
Bardoxolone,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C(O[Si](C)(C)C(C)(C)C)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	4481.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bardoxolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0224900000-d2dc322db99c628ef221	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bardoxolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bardoxolone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bardoxolone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bardoxolone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bardoxolone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Bardoxolone 10V, Positive-QTOF	splash10-006x-0000900000-3146e31e6a855c74d019	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bardoxolone 20V, Positive-QTOF	splash10-00dl-0012900000-17403c8dd27d2e6b84f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bardoxolone 40V, Positive-QTOF	splash10-0btc-1419200000-1b201aa4480848805ef7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bardoxolone 10V, Negative-QTOF	splash10-0006-0000900000-a58092ce4554378aeb1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bardoxolone 20V, Negative-QTOF	splash10-0007-0000900000-6592e948f007d6d59def	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bardoxolone 40V, Negative-QTOF	splash10-000w-0000900000-7b19289b7d684cfba9e7	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11291684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bardoxolone methyl

METLIN ID

Not Available

PubChem Compound

22267137

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

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 Bardoxolone (HMDB0248871)

MOL for HMDB0248871 (Bardoxolone)

3D MOL for HMDB0248871 (Bardoxolone)

3D SDF for HMDB0248871 (Bardoxolone)

3D-SDF for HMDB0248871 (Bardoxolone)

PDB for HMDB0248871 (Bardoxolone)

3D PDB for HMDB0248871 (Bardoxolone)

SMILES for HMDB0248871 (Bardoxolone)

INCHI for HMDB0248871 (Bardoxolone)

Structure for HMDB0248871 (Bardoxolone)

3D Structure for HMDB0248871 (Bardoxolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra