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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:11 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032156

Secondary Accession Numbers

HMDB32156

Metabolite Identification

Common Name

alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)

Description

alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant), also known as N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonyl}phenyl)ethanimidate or N-[4-(4-indan-2-yl-piperazine-1-sulfonyl)-phenyl]-acetamide, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant).

Structure

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


  Mrv0541 05061306232D          

 28 31  0  0  0  0            999 V2000
   -7.1837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  2  0  0  0  0
 17 14  1  0  0  0  0
 18  5  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END

HMDB0032156
     RDKit          3D
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis r...
 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2896    2.9087   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    2.0123   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.4872   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    0.7619   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.1574   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -0.5950   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.5103   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -2.0012    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -3.1548    0.3078 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8829   -4.0963   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -3.9180    1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -2.4152    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.6921   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.4463   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -0.8480    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -0.3302    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    0.8411    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.2560    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.9167    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    2.1806    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852    1.8128   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    1.1610   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.8722   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    0.1678   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.3246    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.4804    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -1.5750    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -0.6611    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    3.6422    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    3.4921   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    2.3053   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    2.6584   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.2184   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.7961   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -2.3506   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.7698   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.4893   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.9616   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.1430    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.5872    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.7174    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    2.1924    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825    2.6950    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1376    2.0442   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    0.8750   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -0.6867   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.8604   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0627    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.4914    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.1090    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -2.0022    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -1.9450    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -0.3244    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28  5  1  0
 26 12  1  0
 24 16  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv0541 05061306232D          

 28 31  0  0  0  0            999 V2000
   -7.1837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  2  0  0  0  0
 17 14  1  0  0  0  0
 18  5  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032156

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(O)=N\C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c1-16(25)22-19-6-8-21(9-7-19)28(26,27)24-12-10-23(11-13-24)20-14-17-4-2-3-5-18(17)15-20/h2-9,20H,10-15H2,1H3,(H,22,25)

> <INCHI_KEY>
KYLPQCURLYFTQK-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.507

> <EXACT_MASS>
399.161662371

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63181707098353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonyl}phenyl)ethenimidic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.2261261686675926

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.314025000582521

> <JCHEM_PKA_STRONGEST_BASIC>
6.97800322421156

> <JCHEM_POLAR_SURFACE_AREA>
73.21000000000001

> <JCHEM_REFRACTIVITY>
112.02489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-ylsulfonyl]phenyl}ethenimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032156
     RDKit          3D
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis r...
 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2896    2.9087   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    2.0123   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.4872   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    0.7619   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.1574   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -0.5950   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.5103   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -2.0012    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -3.1548    0.3078 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8829   -4.0963   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -3.9180    1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -2.4152    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.6921   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.4463   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -0.8480    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -0.3302    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    0.8411    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.2560    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.9167    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    2.1806    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852    1.8128   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    1.1610   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.8722   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    0.1678   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.3246    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.4804    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -1.5750    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -0.6611    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    3.6422    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    3.4921   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    2.3053   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    2.6584   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.2184   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.7961   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -2.3506   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.7698   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.4893   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.9616   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.1430    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.5872    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.7174    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    2.1924    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825    2.6950    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1376    2.0442   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    0.8750   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -0.6867   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.8604   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0627    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.4914    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.1090    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -2.0022    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -1.9450    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -0.3244    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28  5  1  0
 26 12  1  0
 24 16  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -13.410   4.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.790   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.790   4.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.250   1.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.250   4.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.870   4.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.560   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.480   2.843   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -11.100   2.843   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -0.320   2.843   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -3.400   2.843   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0     -11.100   5.510   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.940   1.303   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.940   4.383   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      -4.940   2.843   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3   18                                                       
CONECT    6    8   19                                                       
CONECT    7    9   19                                                       
CONECT    8    6   21                                                       
CONECT    9    7   21                                                       
CONECT   10   12   23                                                       
CONECT   11   13   23                                                       
CONECT   12   10   24                                                       
CONECT   13   11   24                                                       
CONECT   14   17   20                                                       
CONECT   15   18   20                                                       
CONECT   16    1   22   25                                                  
CONECT   17    4   14   18                                                  
CONECT   18    5   15   17                                                  
CONECT   19    6    7   22                                                  
CONECT   20   14   15   23                                                  
CONECT   21    8    9   28                                                  
CONECT   22   16   19                                                       
CONECT   23   10   11   20                                                  
CONECT   24   12   13   28                                                  
CONECT   25   16                                                            
CONECT   26   28                                                            
CONECT   27   28                                                            
CONECT   28   21   24   26   27                                             
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0032156
HETATM    1  C1  UNL     1       7.290   2.909  -0.543  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.098   2.012  -0.481  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.819   2.487  -0.706  1.00  0.00           O  
HETATM    4  N1  UNL     1       6.246   0.762  -0.212  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.174  -0.157  -0.135  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.447  -0.595  -1.226  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.407  -1.510  -1.046  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.073  -2.001   0.192  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.768  -3.155   0.308  1.00  0.00           S  
HETATM   10  O2  UNL     1       1.883  -4.096  -0.856  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.960  -3.918   1.598  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.227  -2.415   0.335  1.00  0.00           N  
HETATM   13  C7  UNL     1       0.080  -1.692  -0.942  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.431  -1.446  -1.079  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.869  -0.848   0.136  1.00  0.00           N  
HETATM   16  C9  UNL     1      -3.167  -0.330   0.158  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.434   0.841   1.050  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.796   1.256   0.637  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.816   1.917   1.319  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.990   2.181   0.659  1.00  0.00           C  
HETATM   21  C14 UNL     1      -7.185   1.813  -0.648  1.00  0.00           C  
HETATM   22  C15 UNL     1      -6.170   1.161  -1.307  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.959   0.872  -0.673  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.712   0.168  -1.155  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.881  -0.325   0.994  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.041  -1.480   1.410  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.787  -1.575   1.288  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.828  -0.661   1.122  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.249   3.642   0.313  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.255   3.492  -1.478  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.186   2.305  -0.397  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.564   2.658  -1.669  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.698  -0.218  -2.192  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.891  -1.796  -1.943  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.476  -2.351  -1.718  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.646  -0.770  -0.815  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.860  -2.489  -1.100  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.694  -0.962  -2.009  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.869  -1.143   0.495  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.374   0.587   2.120  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.787   1.717   0.821  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.632   2.192   2.349  1.00  0.00           H  
HETATM   43  H15 UNL     1      -7.782   2.695   1.201  1.00  0.00           H  
HETATM   44  H16 UNL     1      -8.138   2.044  -1.130  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.334   0.875  -2.337  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.071  -0.687  -1.763  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.043   0.860  -1.669  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.312   0.063   1.911  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.268   0.491   0.555  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.019  -1.109   1.782  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.477  -2.002   2.238  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.549  -1.945   2.289  1.00  0.00           H  
HETATM   53  H25 UNL     1       5.391  -0.324   1.976  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32
CONECT    4    5
CONECT    5    6    6   28
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   27
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   26
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   25
CONECT   16   17   24   39
CONECT   17   18   40   41
CONECT   18   19   19   23
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24
CONECT   24   46   47
CONECT   25   26   48   49
CONECT   26   50   51
CONECT   27   28   28   52
CONECT   28   53
END

HMDB0032156
     RDKit          3D
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis r...
 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2896    2.9087   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    2.0123   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.4872   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    0.7619   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.1574   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -0.5950   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.5103   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -2.0012    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -3.1548    0.3078 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8829   -4.0963   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -3.9180    1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -2.4152    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.6921   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.4463   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -0.8480    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -0.3302    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    0.8411    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.2560    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.9167    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    2.1806    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852    1.8128   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    1.1610   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.8722   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    0.1678   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.3246    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.4804    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -1.5750    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -0.6611    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    3.6422    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    3.4921   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    2.3053   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    2.6584   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.2184   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.7961   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -2.3506   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.7698   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.4893   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.9616   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.1430    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.5872    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.7174    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    2.1924    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825    2.6950    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1376    2.0442   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    0.8750   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -0.6867   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.8604   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0627    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.4914    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.1090    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -2.0022    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -1.9450    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -0.3244    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28  5  1  0
 26 12  1  0
 24 16  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)	Generator
a-Acetolactic acid decarboxylase (enzyme preparation from bacillus subtilis recombinant)	Generator
alpha-Acetolactic acid decarboxylase (enzyme preparation from bacillus subtilis recombinant)	Generator
Α-acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)	Generator
Α-acetolactic acid decarboxylase (enzyme preparation from bacillus subtilis recombinant)	Generator
N-[4-(4-Indan-2-yl-piperazine-1-sulfonyl)-phenyl]-acetamide	HMDB
N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonyl}phenyl)ethanimidate	HMDB
N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulphonyl}phenyl)ethanimidate	HMDB
N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulphonyl}phenyl)ethanimidic acid	HMDB

Chemical Formula

C₂₁H₂₅N₃O₃S

Average Molecular Weight

399.507

Monoisotopic Molecular Weight

399.161662371

IUPAC Name

(Z)-N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonyl}phenyl)ethenimidic acid

Traditional Name

(Z)-N-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-ylsulfonyl]phenyl}ethenimidic acid

CAS Registry Number

9025-02-9

SMILES

C\C(O)=N\C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CC2=CC=CC=C2C1

InChI Identifier

InChI=1S/C21H25N3O3S/c1-16(25)22-19-6-8-21(9-7-19)28(26,27)24-12-10-23(11-13-24)20-14-17-4-2-3-5-18(17)15-20/h2-9,20H,10-15H2,1H3,(H,22,25)

InChI Key

KYLPQCURLYFTQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Acetanilide
Benzenesulfonamide
Indane
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Piperazine
Organosulfonic acid amide
Acetamide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032156)
Cytoplasm (HMDB: HMDB0032156)

Source

Endogenous

Endogenous (HMDB: HMDB0032156)

Exogenous

Food

Food (HMDB: HMDB0032156)

Exogenous (HMDB: HMDB0032156)

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
Water Solubility	0.036 g/L	ALOGPS
logP	1.96	ALOGPS
logP	2.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.31	ChemAxon
pKa (Strongest Basic)	6.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.02 m³·mol⁻¹	ChemAxon
Polarizability	43.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	193.94	31661259
DarkChem	[M-H]-	190.446	31661259
DeepCCS	[M+H]+	192.488	30932474
DeepCCS	[M-H]-	190.13	30932474
DeepCCS	[M-2H]-	223.696	30932474
DeepCCS	[M+Na]+	198.924	30932474
AllCCS	[M+H]+	195.0	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.1	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.36 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7959 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1291.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	170.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	418.7 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	468.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	172.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	882.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	434.6 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	1266.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	276.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	215.5 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)	C\C(O)=N\C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CC2=CC=CC=C2C1	5309.9	Standard polar	33892256
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)	C\C(O)=N\C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CC2=CC=CC=C2C1	3634.8	Standard non polar	33892256
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)	C\C(O)=N\C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CC2=CC=CC=C2C1	3579.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant),1TMS,isomer #1	C/C(=N/C1=CC=C(S(=O)(=O)N2CCN(C3CC4=CC=CC=C4C3)CC2)C=C1)O[Si](C)(C)C	3583.1	Semi standard non polar	33892256
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant),1TBDMS,isomer #1	C/C(=N/C1=CC=C(S(=O)(=O)N2CCN(C3CC4=CC=CC=C4C3)CC2)C=C1)O[Si](C)(C)C(C)(C)C	3811.2	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 - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2792000000-8981344b37ecba5ea8a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) GC-MS (1 TMS) - 70eV, Positive	splash10-0pbi-6986300000-59b06a0b1106264b8928	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 10V, Positive-QTOF	splash10-0zfr-0218900000-1408f6ac04cdf534f306	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 20V, Positive-QTOF	splash10-0aor-1928100000-9a9e0b6db581749926c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 40V, Positive-QTOF	splash10-014i-2911000000-7a7a0c77c15772dcafa9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 10V, Negative-QTOF	splash10-0002-0009000000-650cb35c898bf3a452ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 20V, Negative-QTOF	splash10-0a4j-1219000000-52072b5a4270ee530533	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 40V, Negative-QTOF	splash10-0w2c-6920000000-aad42ce3a2aa2edbed83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 10V, Negative-QTOF	splash10-0k92-0009000000-e9aaf32ab7e9e9dc764d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 20V, Negative-QTOF	splash10-0udi-0009000000-6d235be70f9a35af3f68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 40V, Negative-QTOF	splash10-05o1-1921000000-d138fbbd7b2d99dfdf6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 10V, Positive-QTOF	splash10-0udi-0100900000-f77022a6a41addc393b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 20V, Positive-QTOF	splash10-0udi-0311900000-dbeb165c4904d78ecd2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) 40V, Positive-QTOF	splash10-014i-8912000000-b9fb87e4e1d6bb93d5ad	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008885

KNApSAcK ID

Not Available

Chemspider ID

977164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1151802

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)

Download (PDF)

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) (HMDB0032156)

MOL for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

3D MOL for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

3D SDF for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

3D-SDF for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

PDB for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

3D PDB for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

SMILES for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

INCHI for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

Structure for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

3D Structure for HMDB0032156 (alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra