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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:28:30 UTC

Update Date

2021-09-26 23:17:22 UTC

HMDB ID

HMDB0259678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Brisoral

Description

7-{[2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 7-{[2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Brisoral is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Brisoral is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241522322D          

 27 29  0  0  0  0            999 V2000
    4.1358    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    4.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    5.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    6.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0259678
     RDKit          3D
Brisoral
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.3384   -2.9955   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.8978    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -0.8728    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.4542    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.6681    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    1.5313    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    1.3926    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    2.7122    2.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    1.1093    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.1902    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.3507    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.3226    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.4977    0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.5488   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.4357   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    1.7306   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    2.0337    0.9080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.5803   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399    0.5549   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -0.5049   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -1.5806   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -2.6633   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -1.5568   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.4815   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.2432    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.3254    0.3784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.3946   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -3.8776   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -3.4484   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -2.7741   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -1.9478    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -0.2345    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    2.8018    3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    1.2493   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.5860    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    2.6430   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    1.9310    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.8790    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    1.3589   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838   -0.5380   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081   -3.4936   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -2.3700   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.5035   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.1885    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.4207    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -1.2036   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27  4  1  0
 25  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
M  END

  Mrv1533004241522322D          

 27 29  0  0  0  0            999 V2000
    4.1358    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    4.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    5.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    6.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259678

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)

> <INCHI_KEY>
WDLWHQDACQUCJR-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O5S

> <MOLECULAR_WEIGHT>
389.43

> <EXACT_MASS>
389.104541898

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55629856347889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-1.9166894359219238

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.478217664577166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.52928713733686

> <JCHEM_PKA_STRONGEST_BASIC>
7.221666696027157

> <JCHEM_POLAR_SURFACE_AREA>
132.95999999999998

> <JCHEM_REFRACTIVITY>
101.2731

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259678
     RDKit          3D
Brisoral
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.3384   -2.9955   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.8978    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -0.8728    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.4542    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.6681    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    1.5313    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    1.3926    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    2.7122    2.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    1.1093    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.1902    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.3507    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.3226    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.4977    0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.5488   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.4357   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    1.7306   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    2.0337    0.9080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.5803   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399    0.5549   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -0.5049   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -1.5806   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -2.6633   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -1.5568   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.4815   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.2432    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.3254    0.3784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.3946   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -3.8776   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -3.4484   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -2.7741   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -1.9478    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -0.2345    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    2.8018    3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    1.2493   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.5860    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    2.6430   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    1.9310    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.8790    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    1.3589   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838   -0.5380   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081   -3.4936   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -2.3700   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.5035   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.1885    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.4207    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -1.2036   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27  4  1  0
 25  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.720   1.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.387   1.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.053   1.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.719   1.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.386   1.052   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.052   1.822   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.052   3.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.488   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.488   1.822   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.577   0.733   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.577   4.451   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.179   5.938   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.309   6.337   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.267   7.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.869   8.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.958   9.604   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.559  11.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.072  11.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.017  10.401   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.381   8.913   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.673  12.977   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.755   6.629   0.000  0.00  0.00           N+0
HETATM   23  S   UNK     0       2.386   4.132   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0       3.719   3.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.386  -0.488   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.052  -1.258   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.719  -1.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    6   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   14                                                            
CONECT   23    7   24                                                       
CONECT   24   23    4                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0259678
HETATM    1  C1  UNL     1       5.338  -2.996  -0.759  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.833  -1.898   0.040  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.238  -0.873   0.573  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.857  -0.454   0.566  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.485   0.668   1.169  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.377   1.531   1.857  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.593   1.393   2.008  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.878   2.712   2.466  1.00  0.00           O  
HETATM    9  N1  UNL     1       2.107   1.109   1.124  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.182   2.190   1.079  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.104   3.351   1.538  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.329   1.323   0.227  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.075   1.498   0.419  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.936   1.549  -0.713  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.430   1.436  -1.879  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.382   1.731  -0.498  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.605   2.034   0.908  1.00  0.00           N  
HETATM   18  C11 UNL     1      -4.174   0.580  -0.942  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.540   0.555  -0.637  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.323  -0.505  -1.024  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.813  -1.581  -1.721  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.580  -2.663  -2.124  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.470  -1.557  -2.021  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.656  -0.481  -1.633  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.978   0.243   1.103  1.00  0.00           C  
HETATM   26  S1  UNL     1       1.224  -1.325   0.378  1.00  0.00           S  
HETATM   27  C18 UNL     1       2.948  -1.395  -0.136  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.995  -3.878  -0.147  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.253  -3.448  -1.293  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.676  -2.774  -1.600  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.973  -1.948   0.245  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.983  -0.235   1.131  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.829   2.802   3.471  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.657   1.249  -0.837  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.449   1.586   1.390  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.758   2.643  -1.050  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.574   1.931   1.220  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.112   2.879   1.214  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.021   1.359  -0.094  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.384  -0.538  -0.794  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.708  -3.494  -1.533  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.996  -2.370  -2.568  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.593  -0.504  -1.887  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.422   0.188   2.080  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.279  -2.421   0.188  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.039  -1.204  -1.216  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   31
CONECT    3    4   32
CONECT    4    5    5   27
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   33
CONECT    9   10   25
CONECT   10   11   11   12
CONECT   12   13   25   34
CONECT   13   14   35
CONECT   14   15   15   16
CONECT   16   17   18   36
CONECT   17   37   38
CONECT   18   19   19   24
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   23
CONECT   22   41
CONECT   23   24   24   42
CONECT   24   43
CONECT   25   26   44
CONECT   26   27
CONECT   27   45   46
END

HMDB0259678
     RDKit          3D
Brisoral
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.3384   -2.9955   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.8978    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -0.8728    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.4542    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.6681    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    1.5313    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    1.3926    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    2.7122    2.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    1.1093    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.1902    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.3507    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.3226    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.4977    0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.5488   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.4357   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    1.7306   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    2.0337    0.9080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.5803   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399    0.5549   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -0.5049   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -1.5806   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -2.6633   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -1.5568   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.4815   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.2432    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.3254    0.3784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.3946   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -3.8776   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -3.4484   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -2.7741   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -1.9478    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -0.2345    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    2.8018    3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    1.2493   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.5860    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    2.6430   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    1.9310    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.8790    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    1.3589   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838   -0.5380   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081   -3.4936   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -2.3700   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.5035   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.1885    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.4207    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -1.2036   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27  4  1  0
 25  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-{[2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator

Chemical Formula

C₁₈H₁₉N₃O₅S

Average Molecular Weight

389.43

Monoisotopic Molecular Weight

389.104541898

IUPAC Name

7-[2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

7-[2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC=CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O

InChI Identifier

InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)

InChI Key

WDLWHQDACQUCJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Cephem
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Meta-thiazine
Monocyclic benzene moiety
Benzenoid
Beta-lactam
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Lactam
Amino acid
Hemithioaminal
Thioether
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Carboximidic acid
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboxylic acid
Primary amine
Organic oxide
Amine
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.94	ALOGPS
logP	-1.9	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	7.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.27 m³·mol⁻¹	ChemAxon
Polarizability	38.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.366	30932474
DeepCCS	[M-H]-	185.008	30932474
DeepCCS	[M-2H]-	219.102	30932474
DeepCCS	[M+Na]+	195.18	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	185.3	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brisoral	CC=CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O	5123.7	Standard polar	33892256
Brisoral	CC=CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O	2926.7	Standard non polar	33892256
Brisoral	CC=CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O	3648.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brisoral,3TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)C2SC1	3468.1	Semi standard non polar	33892256
Brisoral,3TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)C2SC1	3214.6	Standard non polar	33892256
Brisoral,3TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)C2SC1	4827.3	Standard polar	33892256
Brisoral,3TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	3339.5	Semi standard non polar	33892256
Brisoral,3TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	3182.8	Standard non polar	33892256
Brisoral,3TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	4958.7	Standard polar	33892256
Brisoral,3TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	3390.9	Semi standard non polar	33892256
Brisoral,3TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	3268.7	Standard non polar	33892256
Brisoral,3TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	4565.7	Standard polar	33892256
Brisoral,3TMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	3480.9	Semi standard non polar	33892256
Brisoral,3TMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	3319.5	Standard non polar	33892256
Brisoral,3TMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	4713.9	Standard polar	33892256
Brisoral,3TMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)C2SC1	3333.4	Semi standard non polar	33892256
Brisoral,3TMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)C2SC1	3300.9	Standard non polar	33892256
Brisoral,3TMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)C2SC1	4825.8	Standard polar	33892256
Brisoral,3TMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	3426.2	Semi standard non polar	33892256
Brisoral,3TMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	3346.1	Standard non polar	33892256
Brisoral,3TMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	5083.3	Standard polar	33892256
Brisoral,3TMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3376.7	Semi standard non polar	33892256
Brisoral,3TMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3383.1	Standard non polar	33892256
Brisoral,3TMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	4789.3	Standard polar	33892256
Brisoral,4TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	3371.4	Semi standard non polar	33892256
Brisoral,4TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	3289.3	Standard non polar	33892256
Brisoral,4TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)C2SC1	4410.7	Standard polar	33892256
Brisoral,4TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	3452.8	Semi standard non polar	33892256
Brisoral,4TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	3339.1	Standard non polar	33892256
Brisoral,4TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)C2SC1	4584.4	Standard polar	33892256
Brisoral,4TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3405.6	Semi standard non polar	33892256
Brisoral,4TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3377.7	Standard non polar	33892256
Brisoral,4TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	4356.1	Standard polar	33892256
Brisoral,4TMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3351.4	Semi standard non polar	33892256
Brisoral,4TMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3410.7	Standard non polar	33892256
Brisoral,4TMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	4583.3	Standard polar	33892256
Brisoral,5TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3411.6	Semi standard non polar	33892256
Brisoral,5TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	3411.5	Standard non polar	33892256
Brisoral,5TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2SC1	4217.4	Standard polar	33892256
Brisoral,3TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2SC1	4024.2	Semi standard non polar	33892256
Brisoral,3TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2SC1	3796.4	Standard non polar	33892256
Brisoral,3TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2SC1	4849.0	Standard polar	33892256
Brisoral,3TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	3943.9	Semi standard non polar	33892256
Brisoral,3TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	3740.9	Standard non polar	33892256
Brisoral,3TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	4958.4	Standard polar	33892256
Brisoral,3TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	3938.2	Semi standard non polar	33892256
Brisoral,3TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	3844.0	Standard non polar	33892256
Brisoral,3TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	4635.8	Standard polar	33892256
Brisoral,3TBDMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4102.7	Semi standard non polar	33892256
Brisoral,3TBDMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	3869.7	Standard non polar	33892256
Brisoral,3TBDMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4717.0	Standard polar	33892256
Brisoral,3TBDMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	3864.0	Semi standard non polar	33892256
Brisoral,3TBDMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	3872.8	Standard non polar	33892256
Brisoral,3TBDMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	4798.0	Standard polar	33892256
Brisoral,3TBDMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4062.8	Semi standard non polar	33892256
Brisoral,3TBDMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	3898.2	Standard non polar	33892256
Brisoral,3TBDMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4977.4	Standard polar	33892256
Brisoral,3TBDMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4008.5	Semi standard non polar	33892256
Brisoral,3TBDMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	3943.0	Standard non polar	33892256
Brisoral,3TBDMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4724.1	Standard polar	33892256
Brisoral,4TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	4069.3	Semi standard non polar	33892256
Brisoral,4TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	4022.1	Standard non polar	33892256
Brisoral,4TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C2SC1	4543.4	Standard polar	33892256
Brisoral,4TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4226.9	Semi standard non polar	33892256
Brisoral,4TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4051.2	Standard non polar	33892256
Brisoral,4TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4636.2	Standard polar	33892256
Brisoral,4TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4193.3	Semi standard non polar	33892256
Brisoral,4TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4102.9	Standard non polar	33892256
Brisoral,4TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4444.9	Standard polar	33892256
Brisoral,4TBDMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4124.8	Semi standard non polar	33892256
Brisoral,4TBDMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4145.2	Standard non polar	33892256
Brisoral,4TBDMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2SC1	4617.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1900000000-965c08ef4a30c3f9e958	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brisoral GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2646

PDB ID

Not Available

ChEBI ID

110193

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Brisoral (HMDB0259678)

MOL for HMDB0259678 (Brisoral)

3D MOL for HMDB0259678 (Brisoral)

3D SDF for HMDB0259678 (Brisoral)

3D-SDF for HMDB0259678 (Brisoral)

PDB for HMDB0259678 (Brisoral)

3D PDB for HMDB0259678 (Brisoral)

SMILES for HMDB0259678 (Brisoral)

INCHI for HMDB0259678 (Brisoral)

Structure for HMDB0259678 (Brisoral)

3D Structure for HMDB0259678 (Brisoral)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra