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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:18 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032529

Secondary Accession Numbers

HMDB32529

Metabolite Identification

Common Name

Thaumatin b, recombinant

Description

Thaumatin b, recombinant 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 Thaumatin b, recombinant.

Structure

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


  Mrv0541 02241221332D          

 26 28  0  0  0  0            999 V2000
   -2.4124   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -1.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -1.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -5.0145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -5.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -5.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -5.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -5.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -5.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -5.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -5.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END

HMDB0032529
     RDKit          3D
Thaumatin b, recombinant
 55 57  0  0  0  0  0  0  0  0999 V2000
    9.7420   -0.3274   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -0.1649    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216   -0.0858    1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.0951   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355    0.0521   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -0.3361    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -0.1313    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.4755    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.7186    0.3515 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0472    2.1083   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.6236    1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.4369   -0.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.2202   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.1360   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.5661   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.1994    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.4425    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -1.2215    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.1968    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020    0.9205    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.3283   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.2344   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.3983    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.1865    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.8532   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971    0.6616   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835   -1.3881   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041   -0.0390    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058    0.2921   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -0.1600   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328   -0.8211    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.4533    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    1.2973   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.2315   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.2241   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    1.2027   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.6077    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.1663   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.9321    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940   -1.6126    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -1.8669    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105    0.7949    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.1684    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1330    1.8267    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3526    0.2743   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    1.5987   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    2.2529   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    0.5867   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -0.6365   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -0.7149    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    0.6508    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.3842    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -2.1675    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    1.3323   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    0.9753   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 24 12  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
M  END


  Mrv0541 02241221332D          

 26 28  0  0  0  0            999 V2000
   -2.4124   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -1.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -1.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -5.0145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -5.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -5.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -5.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -5.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -5.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -5.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -5.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032529

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)

> <INCHI_KEY>
IVPOQXWRUMMORK-UHFFFAOYSA-N

> <FORMULA>
C19H29N3O3S

> <MOLECULAR_WEIGHT>
379.517

> <EXACT_MASS>
379.192962499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.712861862967145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(4-cycloheptylpiperazin-1-yl)sulfonyl]phenyl}acetamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.355297859999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.478249293949094

> <JCHEM_PKA_STRONGEST_BASIC>
7.451406965936823

> <JCHEM_POLAR_SURFACE_AREA>
69.72

> <JCHEM_REFRACTIVITY>
104.5376

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(4-cycloheptylpiperazin-1-ylsulfonyl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032529
     RDKit          3D
Thaumatin b, recombinant
 55 57  0  0  0  0  0  0  0  0999 V2000
    9.7420   -0.3274   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -0.1649    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216   -0.0858    1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.0951   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355    0.0521   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -0.3361    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -0.1313    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.4755    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.7186    0.3515 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0472    2.1083   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.6236    1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.4369   -0.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.2202   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.1360   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.5661   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.1994    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.4425    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -1.2215    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.1968    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020    0.9205    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.3283   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.2344   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.3983    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.1865    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.8532   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971    0.6616   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835   -1.3881   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041   -0.0390    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058    0.2921   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -0.1600   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328   -0.8211    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.4533    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    1.2973   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.2315   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.2241   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    1.2027   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.6077    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.1663   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.9321    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940   -1.6126    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -1.8669    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105    0.7949    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.1684    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1330    1.8267    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3526    0.2743   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    1.5987   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    2.2529   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    0.5867   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -0.6365   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -0.7149    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    0.6508    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.3842    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -2.1675    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    1.3323   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    0.9753   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 24 12  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.503  -0.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.503  -2.430   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.837  -3.200   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.169  -3.200   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.169  -4.740   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.836  -5.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.836  -7.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.169  -7.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.503  -7.050   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.503  -5.510   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -3.169  -9.360   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -4.709  -9.360   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.169 -10.900   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.629  -9.360   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.859  -8.027   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.681  -8.027   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.451  -9.360   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.681 -10.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.859 -10.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.991  -9.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.659  -7.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.160  -7.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.364  -8.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.364 -10.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.160 -11.091   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.659 -10.748   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0032529
HETATM    1  C1  UNL     1       9.742  -0.327  -0.179  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.317  -0.165   0.192  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.022  -0.086   1.418  1.00  0.00           O  
HETATM    4  N1  UNL     1       7.305  -0.095  -0.766  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.935   0.052  -0.455  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.351  -0.336   0.731  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.996  -0.131   0.985  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.178   0.476   0.049  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.499   0.719   0.351  1.00  0.00           S  
HETATM   10  O2  UNL     1       1.047   2.108  -0.033  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.248   0.624   1.854  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.472  -0.437  -0.407  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.313   0.220  -1.391  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.788   0.136  -1.295  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.345  -0.566  -0.186  1.00  0.00           N  
HETATM   16  C9  UNL     1      -3.682  -0.199   0.188  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.330  -1.443   0.798  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.709  -1.222   1.301  1.00  0.00           C  
HETATM   19  C12 UNL     1      -6.082   0.197   1.586  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.602   0.921   0.362  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.527   1.328  -0.589  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.562   0.234  -0.942  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.478  -0.398   0.956  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.212  -1.187   0.589  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.774   0.853  -1.122  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.097   0.662  -1.390  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.984  -1.388  -0.380  1.00  0.00           H  
HETATM   28  H2  UNL     1      10.404  -0.039   0.687  1.00  0.00           H  
HETATM   29  H3  UNL     1      10.006   0.292  -1.079  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.596  -0.160  -1.791  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.933  -0.821   1.493  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.587  -0.453   1.934  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.036   1.297  -1.524  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.003  -0.232  -2.386  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.210  -0.224  -2.270  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.166   1.203  -1.207  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.586   0.608   0.946  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.399  -2.166  -0.061  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.661  -1.932   1.527  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.494  -1.613   0.591  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.853  -1.867   2.217  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.311   0.795   2.099  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.953   0.168   2.305  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.133   1.827   0.707  1.00  0.00           H  
HETATM   45  H19 UNL     1      -7.353   0.274  -0.123  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.044   1.599  -1.558  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.004   2.253  -0.265  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.998   0.587  -1.846  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.170  -0.636  -1.330  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.889  -0.715   1.909  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.135   0.651   1.076  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.366  -1.384   1.492  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.589  -2.168   0.219  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.132   1.332  -1.870  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.543   0.975  -2.328  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   25
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   24
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   23
CONECT   16   17   22   37
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   48   49
CONECT   23   24   50   51
CONECT   24   52   53
CONECT   25   26   26   54
CONECT   26   55
END

HMDB0032529
     RDKit          3D
Thaumatin b, recombinant
 55 57  0  0  0  0  0  0  0  0999 V2000
    9.7420   -0.3274   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -0.1649    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216   -0.0858    1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.0951   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355    0.0521   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -0.3361    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -0.1313    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.4755    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.7186    0.3515 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0472    2.1083   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.6236    1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.4369   -0.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.2202   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.1360   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.5661   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.1994    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.4425    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -1.2215    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    0.1968    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020    0.9205    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.3283   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.2344   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.3983    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.1865    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.8532   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971    0.6616   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835   -1.3881   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041   -0.0390    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058    0.2921   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -0.1600   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328   -0.8211    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.4533    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    1.2973   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.2315   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.2241   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    1.2027   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.6077    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.1663   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.9321    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940   -1.6126    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -1.8669    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105    0.7949    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.1684    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1330    1.8267    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3526    0.2743   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    1.5987   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    2.2529   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    0.5867   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -0.6365   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -0.7149    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    0.6508    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.3842    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -2.1675    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    1.3323   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    0.9753   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 24 12  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[(4-cycloheptylpiperazin-1-yl)sulfonyl]phenyl}ethanimidate	HMDB
N-{4-[(4-cycloheptylpiperazin-1-yl)sulphonyl]phenyl}ethanimidate	HMDB
N-{4-[(4-cycloheptylpiperazin-1-yl)sulphonyl]phenyl}ethanimidic acid	HMDB

Chemical Formula

C₁₉H₂₉N₃O₃S

Average Molecular Weight

379.517

Monoisotopic Molecular Weight

379.192962499

IUPAC Name

N-{4-[(4-cycloheptylpiperazin-1-yl)sulfonyl]phenyl}acetamide

Traditional Name

N-[4-(4-cycloheptylpiperazin-1-ylsulfonyl)phenyl]acetamide

CAS Registry Number

53850-34-3

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1

InChI Identifier

InChI=1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032529)

Cellular substructure

Membrane (HMDB: HMDB0032529)

Source

Endogenous

Endogenous (HMDB: HMDB0032529)

Exogenous

Food

Food (HMDB: HMDB0032529)

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	0.087 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	7.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.54 m³·mol⁻¹	ChemAxon
Polarizability	42.71 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.825	31661259
DarkChem	[M-H]-	183.694	31661259
DeepCCS	[M+H]+	184.508	30932474
DeepCCS	[M-H]-	182.15	30932474
DeepCCS	[M-2H]-	216.244	30932474
DeepCCS	[M+Na]+	191.391	30932474
AllCCS	[M+H]+	189.6	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thaumatin b, recombinant	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1	5018.3	Standard polar	33892256
Thaumatin b, recombinant	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1	3340.4	Standard non polar	33892256
Thaumatin b, recombinant	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1	3557.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thaumatin b, recombinant,1TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C	3290.1	Semi standard non polar	33892256
Thaumatin b, recombinant,1TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C	3249.0	Standard non polar	33892256
Thaumatin b, recombinant,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C(C)(C)C	3510.1	Semi standard non polar	33892256
Thaumatin b, recombinant,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C(C)(C)C	3537.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thaumatin b, recombinant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-5914000000-72a144b6f1cfd92ef313	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thaumatin b, 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 - Thaumatin b, recombinant 10V, Positive-QTOF	splash10-001r-0109000000-b57925f30eab305b66aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Positive-QTOF	splash10-000b-4509000000-7ad618c4bcf76b92b012	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Positive-QTOF	splash10-000t-9710000000-c220fb3826d399c19c3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 10V, Negative-QTOF	splash10-004i-0009000000-c0686030042b049bc804	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Negative-QTOF	splash10-002r-2319000000-fbc264f4cb2c72dcb874	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Negative-QTOF	splash10-0nml-8911000000-1a90b01e382f63ec0e90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 10V, Positive-QTOF	splash10-001i-0009000000-9b4de97f34fc8892c713	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Positive-QTOF	splash10-001i-4009000000-b4e66cc61f9405af49ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Positive-QTOF	splash10-014i-9411000000-fe769565fc4e7672e5eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 10V, Negative-QTOF	splash10-004i-0009000000-74511affdcde1d5432e7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Negative-QTOF	splash10-002r-0109000000-69b641cce4cbcd14f7fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Negative-QTOF	splash10-001i-2931000000-7bc005274824e5501a43	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB010383

KNApSAcK ID

Not Available

Chemspider ID

977178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1151816

PDB ID

Not Available

ChEBI ID

175005

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037751

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Thaumatin b, recombinant (HMDB0032529)

MOL for HMDB0032529 (Thaumatin b, recombinant)

3D MOL for HMDB0032529 (Thaumatin b, recombinant)

3D SDF for HMDB0032529 (Thaumatin b, recombinant)

3D-SDF for HMDB0032529 (Thaumatin b, recombinant)

PDB for HMDB0032529 (Thaumatin b, recombinant)

3D PDB for HMDB0032529 (Thaumatin b, recombinant)

SMILES for HMDB0032529 (Thaumatin b, recombinant)

INCHI for HMDB0032529 (Thaumatin b, recombinant)

Structure for HMDB0032529 (Thaumatin b, recombinant)

3D Structure for HMDB0032529 (Thaumatin b, recombinant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra