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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:53:26 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0042019

Secondary Accession Numbers

HMDB42019

Metabolite Identification

Common Name

Suxibuzone

Description

Suxibuzone, also known as calibene or danilon, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Suxibuzone.

Structure

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

  Mrv0541 09131211532D          

 32 34  0  0  0  0            999 V2000
    4.5156    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    3.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    4.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    5.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    3.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    4.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    4.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    4.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    3.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 17  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0042019
     RDKit          3D
Suxibuzone
 58 60  0  0  0  0  0  0  0  0999 V2000
    0.8614    4.9780    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    3.6533    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    2.5164    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.1477    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.8135   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    0.9698   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.0995   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.0209   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.7579   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.8592   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -2.1204   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -2.9885   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -4.0805   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -2.6043   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    1.2714   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    2.1802   -1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.3740   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.6351   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.6778    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.9298    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.1530    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    1.1235   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    0.8627   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -0.8494   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -2.0306    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -2.4380    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -3.5944    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -4.3945    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -4.0277    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -2.8669    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.7174   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -1.5627   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    5.8136    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    4.8926    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    5.1492    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    3.7667   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    3.6352    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.7264    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.6029    2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.0354    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.3663    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.5970   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.0081   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.2922   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -1.0835    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.7153   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.8808   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483   -2.2280   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.4962    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    0.9434    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9488    1.3525    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    1.3008   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.8512   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -1.8596   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -3.9136    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -5.3068    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -4.6590    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -2.6286    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  1  0
 31 32  2  0
 31  5  1  0
 23 18  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

  Mrv0541 09131211532D          

 32 34  0  0  0  0            999 V2000
    4.5156    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    3.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    4.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    5.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    3.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    4.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    4.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    4.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    3.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 17  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042019

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)

> <INCHI_KEY>
ONWXNHPOAGOMTG-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O6

> <MOLECULAR_WEIGHT>
438.473

> <EXACT_MASS>
438.179086574

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.51282207641336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.677029068333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6689990776605272

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041829058719504

> <JCHEM_POLAR_SURFACE_AREA>
104.22000000000001

> <JCHEM_REFRACTIVITY>
115.07879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flogos

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042019
     RDKit          3D
Suxibuzone
 58 60  0  0  0  0  0  0  0  0999 V2000
    0.8614    4.9780    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    3.6533    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    2.5164    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.1477    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.8135   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    0.9698   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.0995   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.0209   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.7579   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.8592   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -2.1204   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -2.9885   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -4.0805   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -2.6043   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    1.2714   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    2.1802   -1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.3740   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.6351   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.6778    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.9298    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.1530    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    1.1235   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    0.8627   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -0.8494   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -2.0306    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -2.4380    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -3.5944    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -4.3945    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -4.0277    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -2.8669    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.7174   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -1.5627   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    5.8136    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    4.8926    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    5.1492    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    3.7667   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    3.6352    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.7264    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.6029    2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.0354    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.3663    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.5970   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.0081   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.2922   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -1.0835    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.7153   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.8808   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483   -2.2280   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.4962    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    0.9434    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9488    1.3525    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    1.3008   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.8512   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -1.8596   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -3.9136    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -5.3068    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -4.6590    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -2.6286    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  1  0
 31 32  2  0
 31  5  1  0
 23 18  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       8.429   4.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.898   4.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.992   5.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.143   4.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.694  11.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.897   3.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.982   6.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.170   9.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.187  11.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.490   4.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.575   6.789   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.139   8.841   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.843  10.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.224   7.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.890   6.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.461   5.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889   7.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.329   5.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.367   9.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.558   6.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.557   7.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.411   5.740   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.929   8.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.556   6.771   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.077   6.510   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.398   8.017   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      12.891   7.541   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.558   5.231   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.557   9.081   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.572   4.209   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.699   9.511   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.223   6.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   16                                                       
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    4   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    8   19                                                       
CONECT   13    9   19                                                       
CONECT   14   15   20                                                       
CONECT   15   14   21                                                       
CONECT   16    3   24                                                       
CONECT   17   24   32                                                       
CONECT   18   10   11   25                                                  
CONECT   19   12   13   26                                                  
CONECT   20   14   27   28                                                  
CONECT   21   15   29   32                                                  
CONECT   22   24   25   30                                                  
CONECT   23   24   26   31                                                  
CONECT   24   16   17   22   23                                             
CONECT   25   18   22   26                                                  
CONECT   26   19   23   25                                                  
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0042019
HETATM    1  C1  UNL     1       0.861   4.978   1.166  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.197   3.653   0.708  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.049   2.516   1.166  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.589   1.148   0.887  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.403   0.814  -0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.595   0.970  -1.417  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.608   0.099  -0.899  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.856   0.021  -1.503  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.016   0.758  -2.518  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.937  -0.859  -1.008  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.066  -2.120  -1.833  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.157  -2.989  -1.319  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.439  -4.081  -1.855  1.00  0.00           O  
HETATM   14  O4  UNL     1       6.915  -2.604  -0.199  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.881   1.271  -1.074  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.228   2.180  -1.859  1.00  0.00           O  
HETATM   17  N1  UNL     1      -1.848   0.374  -0.464  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.219   0.635  -0.181  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.713   0.678   1.106  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.023   0.930   1.386  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.905   1.153   0.363  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.470   1.123  -0.953  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.123   0.863  -1.199  1.00  0.00           C  
HETATM   24  N2  UNL     1      -1.244  -0.849  -0.164  1.00  0.00           N  
HETATM   25  C18 UNL     1      -1.753  -2.031   0.425  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.070  -2.438   0.284  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.559  -3.594   0.864  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.715  -4.395   1.622  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.403  -4.028   1.787  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.962  -2.867   1.190  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.127  -0.717  -0.593  1.00  0.00           C  
HETATM   32  O6  UNL     1       0.955  -1.563  -0.934  1.00  0.00           O  
HETATM   33  H1  UNL     1       0.166   5.814   0.951  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.033   4.893   2.244  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.780   5.149   0.585  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.240   3.767  -0.418  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.849   3.635   1.024  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.081   2.726   0.775  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.146   2.603   2.298  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.433   1.035   1.368  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.197   0.366   1.419  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.364   0.597  -2.427  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.977   2.008  -1.480  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.897  -0.292  -1.140  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.848  -1.083   0.068  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.112  -2.715  -1.745  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.224  -1.881  -2.883  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.848  -2.228  -0.332  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.991   0.496   1.914  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.318   0.943   2.438  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.949   1.352   0.601  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.170   1.301  -1.762  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.835   0.851  -2.246  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.754  -1.860  -0.287  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.601  -3.914   0.749  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.035  -5.307   2.100  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.730  -4.659   2.388  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.096  -2.629   1.359  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   15   31
CONECT    6    7   42   43
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   13   14
CONECT   14   48
CONECT   15   16   16   17
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   53
CONECT   24   25   31
CONECT   25   26   26   30
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   58
CONECT   31   32   32
END

HMDB0042019
     RDKit          3D
Suxibuzone
 58 60  0  0  0  0  0  0  0  0999 V2000
    0.8614    4.9780    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    3.6533    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    2.5164    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.1477    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.8135   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    0.9698   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.0995   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.0209   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.7579   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.8592   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -2.1204   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -2.9885   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -4.0805   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -2.6043   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    1.2714   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    2.1802   -1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.3740   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.6351   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.6778    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.9298    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.1530    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    1.1235   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    0.8627   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -0.8494   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -2.0306    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -2.4380    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -3.5944    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -4.3945    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -4.0277    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -2.8669    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.7174   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -1.5627   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    5.8136    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    4.8926    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    5.1492    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    3.7667   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    3.6352    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.7264    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.6029    2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.0354    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.3663    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.5970   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.0081   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.2922   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -1.0835    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.7153   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.8808   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483   -2.2280   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.4962    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    0.9434    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9488    1.3525    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    1.3008   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.8512   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -1.8596   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -3.9136    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -5.3068    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -4.6590    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -2.6286    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  1  0
 31 32  2  0
 31  5  1  0
 23 18  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate	ChEBI
4-Hydroxymethylbutazolidine hemisuccinate	ChEBI
Suxibuzona	ChEBI
Suxibuzonum	ChEBI
4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinic acid	Generator
4-Hydroxymethylbutazolidine hemisuccinic acid	Generator
4-[(4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid	HMDB
Calibene	HMDB
Danilon	HMDB
Flogos	HMDB
Solurol	HMDB
1,2-Diphenyl-4-N-butyl-4-hydroxymethyl-3,5-dioxopyrazolidine hemisuccinate	HMDB
4-Butyl-4-(beta-carboxypropionyloxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione	HMDB

Chemical Formula

C₂₄H₂₆N₂O₆

Average Molecular Weight

438.473

Monoisotopic Molecular Weight

438.179086574

IUPAC Name

4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid

Traditional Name

flogos

CAS Registry Number

27470-51-5

SMILES

CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)

InChI Key

ONWXNHPOAGOMTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyrazolidinone
Benzenoid
Pyrazolidine
Carboxylic acid ester
Carboxylic acid hydrazide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:32173 )
pyrazolidines (CHEBI:32173 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042019)

Source

Exogenous

Exogenous (HMDB: HMDB0042019)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	199.29	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001253

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	2.54	ALOGPS
logP	3.68	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	115.08 m³·mol⁻¹	ChemAxon
Polarizability	45.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.943	31661259
DarkChem	[M-H]-	199.764	31661259
DeepCCS	[M+H]+	205.366	30932474
DeepCCS	[M-H]-	202.971	30932474
DeepCCS	[M-2H]-	235.962	30932474
DeepCCS	[M+Na]+	211.409	30932474
AllCCS	[M+H]+	202.2	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.7	32859911
AllCCS	[M-H]-	197.9	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Suxibuzone	CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1	4959.6	Standard polar	33892256
Suxibuzone	CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1	3115.0	Standard non polar	33892256
Suxibuzone	CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1	3155.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Suxibuzone,1TMS,isomer #1	CCCCC1(COC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N(C2=CC=CC=C2)C1=O	3171.4	Semi standard non polar	33892256
Suxibuzone,1TBDMS,isomer #1	CCCCC1(COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N(C2=CC=CC=C2)C1=O	3357.0	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 - Suxibuzone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9102000000-05271e9cb1c69a093216	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suxibuzone GC-MS (1 TMS) - 70eV, Positive	splash10-0092-9512200000-652d65232c7b44f432b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suxibuzone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 30V, Negative-QTOF	splash10-0a4i-0159000000-2dd835433451a3c6a5ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 90V, Negative-QTOF	splash10-0006-9000000000-b1fc697b70b49c82cc2a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 75V, Positive-QTOF	splash10-114j-5900000000-bee576fe3145b17ce0e6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 90V, Positive-QTOF	splash10-0pba-9800000000-69805a498fafeed30d4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 75V, Positive-QTOF	splash10-114j-5900000000-e72cfc2317f071da2696	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 30V, Positive-QTOF	splash10-0bt9-0749000000-52dc222df311edb8fa36	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 15V, Positive-QTOF	splash10-05fr-0029000000-bf3f651965999d93102c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 45V, Positive-QTOF	splash10-03di-1900000000-5b6307bcc35b11a4643b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 45V, Positive-QTOF	splash10-03di-1900000000-14956f9a696929af9e69	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 60V, Positive-QTOF	splash10-0ik9-3900000000-8140a6b8eb7435cb3d12	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 75V, Negative-QTOF	splash10-0006-9000000000-8b58caf828dce860339c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 45V, Negative-QTOF	splash10-0udj-3290000000-83fdfcbe21ca57cd4329	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 15V, Negative-QTOF	splash10-0a4i-0009000000-b8832b4c9505f50c79f5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Suxibuzone 90V, Positive-QTOF	splash10-0pba-9800000000-fcda2c8f8ee679c4a398	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 10V, Positive-QTOF	splash10-00dr-2109800000-8d6f7d30a588fa401d12	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 20V, Positive-QTOF	splash10-00di-5119100000-8bcaaed58834a2a709da	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 40V, Positive-QTOF	splash10-006x-9343000000-87bbcc8240cad42da3db	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 10V, Negative-QTOF	splash10-0a4s-4109400000-0190bb998c8bbe904ae8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 20V, Negative-QTOF	splash10-0a4j-9418200000-d9b04cea4a9a7e5ff37c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 40V, Negative-QTOF	splash10-00kg-9610000000-a170faed9708aa3e31e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 10V, Positive-QTOF	splash10-0079-0002900000-edd5d0d5462ed1422962	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 20V, Positive-QTOF	splash10-05g0-0029100000-123d5e26d8d74785d9b4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 40V, Positive-QTOF	splash10-0uei-8294200000-1676e31dbd790bc741c2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 10V, Negative-QTOF	splash10-0a4i-0009100000-477995451250e361c702	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suxibuzone 20V, Negative-QTOF	splash10-000i-0029000000-ba6744f0d230dbbf7851	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

DB13232

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Suxibuzone

METLIN ID

Not Available

PubChem Compound

5362

PDB ID

Not Available

ChEBI ID

32173

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

Yasuda Y, Shindo T, Mitani N, Ishida N, Oono F, Kageyama T: Comparison of the absorption, excretion, and metabolism of suxibuzone and phenylbutazone in humans. J Pharm Sci. 1982 May;71(5):565-72. [PubMed:7097505 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Mizushima Y, Shiokawa Y, Honma M, Kageyama T: A double-blind comparison of phenylbutazone and suxibuzone, a prodrug of phenylbutazone, in rheumatoid arthritis. Int J Tissue React. 1983;5(1):35-9. [PubMed:6345427 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Suxibuzone (HMDB0042019)

MOL for HMDB0042019 (Suxibuzone)

3D MOL for HMDB0042019 (Suxibuzone)

3D SDF for HMDB0042019 (Suxibuzone)

3D-SDF for HMDB0042019 (Suxibuzone)

PDB for HMDB0042019 (Suxibuzone)

3D PDB for HMDB0042019 (Suxibuzone)

SMILES for HMDB0042019 (Suxibuzone)

INCHI for HMDB0042019 (Suxibuzone)

Structure for HMDB0042019 (Suxibuzone)

3D Structure for HMDB0042019 (Suxibuzone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra