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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:46:41 UTC

Update Date

2019-07-23 07:14:40 UTC

HMDB ID

HMDB0060600

Secondary Accession Numbers

HMDB60600

Metabolite Identification

Common Name

Olsalazine-O-sulfate

Description

Olsalazine-O-sulfate is a metabolite of phenytoin. Phenytoin sodium is a commonly used antiepileptic. Phenytoin acts to suppress the abnormal brain activity seen in seizure by reducing electrical conductance among brain cells by stabilizing the inactive state of voltage-gated sodium channels. Aside from seizures, it is an option in the treatment of trigeminal neuralgia in the event that carbamazepine or other first-line treatment seems inappropriate. It is sometimes considered a class 1b antiarrhythmic. (Wikipedia)

Structure

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

  Mrv0541 06151310462D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0060600
     RDKit          3D
Olsalazine-O-sulfate
 36 37  0  0  0  0  0  0  0  0999 V2000
    5.5827   -2.7577   -1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -1.7271   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.6593   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.6762   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.7986   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.2282   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.0740   -1.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.0254   -0.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    0.5923   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.7783   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -1.2326   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -0.3015   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -0.7748   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -1.1061    1.1992 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.8761   -0.8768    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -0.2044    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568   -2.7231    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    1.0694   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    2.0269   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    3.2498   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369    1.6131   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.4978   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.4133    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.5163    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.4930    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    0.6424    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844   -2.4637    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -1.6878   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    2.0505   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -1.5074   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -2.2995   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -3.1056    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.0317    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    2.5470   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    2.1825    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.4267    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25  4  1  0
 22  9  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
M  END

  Mrv0541 06151310462D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060600

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C\C(C=CC1=O)=N\NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O9S/c17-11-3-1-7(5-9(11)13(18)19)15-16-8-2-4-12(25-26(22,23)24)10(6-8)14(20)21/h1-6,16H,(H,18,19)(H,20,21)(H,22,23,24)/b15-7+

> <INCHI_KEY>
BAHPNDUIXQQXRU-VIZOYTHASA-N

> <FORMULA>
C14H10N2O9S

> <MOLECULAR_WEIGHT>
382.302

> <EXACT_MASS>
382.010700618

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76904192367372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[(1E)-3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazin-1-yl}-2-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.21120347741458273

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.915990603687554

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5012332721559103

> <JCHEM_PKA_STRONGEST_BASIC>
4.5950230981084585

> <JCHEM_POLAR_SURFACE_AREA>
179.66

> <JCHEM_REFRACTIVITY>
88.06969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[(1E)-3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazin-1-yl}-2-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060600
     RDKit          3D
Olsalazine-O-sulfate
 36 37  0  0  0  0  0  0  0  0999 V2000
    5.5827   -2.7577   -1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -1.7271   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.6593   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.6762   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.7986   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.2282   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.0740   -1.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.0254   -0.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    0.5923   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.7783   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -1.2326   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -0.3015   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -0.7748   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -1.1061    1.1992 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.8761   -0.8768    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -0.2044    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568   -2.7231    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    1.0694   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    2.0269   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    3.2498   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369    1.6131   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.4978   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.4133    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.5163    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.4930    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    0.6424    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844   -2.4637    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -1.6878   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    2.0505   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -1.5074   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -2.2995   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -3.1056    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.0317    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    2.5470   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    2.1825    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.4267    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25  4  1  0
 22  9  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      -1.334  -5.390   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.104  -6.724   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.564  -4.056   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    4   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0060600
HETATM    1  O1  UNL     1       5.583  -2.758  -1.197  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.868  -1.727  -0.522  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.154  -1.659  -0.010  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.898  -0.676  -0.301  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.686  -0.799  -0.816  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.656   0.228  -0.630  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.498   0.074  -1.143  1.00  0.00           N  
HETATM    8  N2  UNL     1       0.484   1.025  -0.992  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.860   0.592  -0.827  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.161  -0.778  -0.817  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.454  -1.233  -0.659  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.460  -0.302  -0.510  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.763  -0.775  -0.352  1.00  0.00           O  
HETATM   14  S1  UNL     1      -5.406  -1.106   1.199  1.00  0.00           S  
HETATM   15  O4  UNL     1      -6.876  -0.877   1.161  1.00  0.00           O  
HETATM   16  O5  UNL     1      -4.775  -0.204   2.190  1.00  0.00           O  
HETATM   17  O6  UNL     1      -5.157  -2.723   1.610  1.00  0.00           O  
HETATM   18  C9  UNL     1      -3.180   1.069  -0.518  1.00  0.00           C  
HETATM   19  C10 UNL     1      -4.240   2.027  -0.361  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.986   3.250  -0.369  1.00  0.00           O  
HETATM   21  O8  UNL     1      -5.537   1.613  -0.202  1.00  0.00           O  
HETATM   22  C11 UNL     1      -1.885   1.498  -0.676  1.00  0.00           C  
HETATM   23  C12 UNL     1       2.988   1.413   0.147  1.00  0.00           C  
HETATM   24  C13 UNL     1       4.211   1.516   0.655  1.00  0.00           C  
HETATM   25  C14 UNL     1       5.233   0.493   0.468  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.394   0.642   0.979  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.584  -2.464   0.443  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.465  -1.688  -1.388  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.671   2.051  -0.995  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.368  -1.507  -0.934  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.695  -2.300  -0.650  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.373  -3.106   1.172  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.203   2.032   0.455  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.658   2.547  -0.684  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.244   2.183   0.297  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.418   2.427   1.234  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5    5   25
CONECT    5    6   28
CONECT    6    7    7   23
CONECT    7    8
CONECT    8    9   29
CONECT    9   10   10   22
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   32
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   33
CONECT   22   34
CONECT   23   24   24   35
CONECT   24   25   36
CONECT   25   26   26
END

HMDB0060600
     RDKit          3D
Olsalazine-O-sulfate
 36 37  0  0  0  0  0  0  0  0999 V2000
    5.5827   -2.7577   -1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -1.7271   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.6593   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.6762   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.7986   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.2282   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.0740   -1.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.0254   -0.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    0.5923   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.7783   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -1.2326   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -0.3015   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -0.7748   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -1.1061    1.1992 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.8761   -0.8768    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -0.2044    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568   -2.7231    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    1.0694   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    2.0269   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    3.2498   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369    1.6131   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.4978   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.4133    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.5163    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.4930    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    0.6424    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844   -2.4637    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -1.6878   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    2.0505   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -1.5074   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -2.2995   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -3.1056    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.0317    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    2.5470   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    2.1825    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.4267    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25  4  1  0
 22  9  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Olsalazine-O-sulfuric acid	Generator
Olsalazine-O-sulphate	Generator
Olsalazine-O-sulphuric acid	Generator

Chemical Formula

C₁₄H₁₀N₂O₉S

Average Molecular Weight

382.302

Monoisotopic Molecular Weight

382.010700618

IUPAC Name

5-{2-[(1E)-3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazin-1-yl}-2-(sulfooxy)benzoic acid

Traditional Name

5-{2-[(1E)-3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazin-1-yl}-2-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C\C(C=CC1=O)=N\NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C14H10N2O9S/c17-11-3-1-7(5-9(11)13(18)19)15-16-8-2-4-12(25-26(22,23)24)10(6-8)14(20)21/h1-6,16H,(H,18,19)(H,20,21)(H,22,23,24)/b15-7+

InChI Key

BAHPNDUIXQQXRU-VIZOYTHASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenylhydrazine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Ketone
Cyclic ketone
Hydrazone
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.054 g/L	ALOGPS
logP	0.55	ALOGPS
logP	0.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.07 m³·mol⁻¹	ChemAxon
Polarizability	33.77 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	185.778	30932474
DeepCCS	[M-H]-	183.42	30932474
DeepCCS	[M-2H]-	216.776	30932474
DeepCCS	[M+Na]+	192.005	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	175.2	32859911
AllCCS	[M+HCOO]-	175.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olsalazine-O-sulfate	OC(=O)C1=C\C(C=CC1=O)=N\NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1	5749.4	Standard polar	33892256
Olsalazine-O-sulfate	OC(=O)C1=C\C(C=CC1=O)=N\NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1	2830.5	Standard non polar	33892256
Olsalazine-O-sulfate	OC(=O)C1=C\C(C=CC1=O)=N\NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1	3919.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Olsalazine-O-sulfate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O)C(C(=O)O)=C2)C=CC1=O	3625.0	Semi standard non polar	33892256
Olsalazine-O-sulfate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(N/N=C2\C=CC(=O)C(C(=O)O)=C2)=CC=C1OS(=O)(=O)O	3662.8	Semi standard non polar	33892256
Olsalazine-O-sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(N/N=C2\C=CC(=O)C(C(=O)O)=C2)C=C1C(=O)O	3718.0	Semi standard non polar	33892256
Olsalazine-O-sulfate,1TMS,isomer #4	C[Si](C)(C)N(/N=C1\C=CC(=O)C(C(=O)O)=C1)C1=CC=C(OS(=O)(=O)O)C(C(=O)O)=C1	3633.7	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C)=C2)C=CC1=O	3596.1	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O)=C2)C=CC1=O	3612.1	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O)=C2)[Si](C)(C)C)C=CC1=O	3573.7	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(N/N=C2\C=CC(=O)C(C(=O)O)=C2)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3637.0	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C)=CC=C1OS(=O)(=O)O	3576.0	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C)C=C1C(=O)O	3617.9	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)C=CC1=O	3541.8	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)C=CC1=O	3523.9	Standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)C=CC1=O	5411.3	Standard polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C)=C2)[Si](C)(C)C)C=CC1=O	3470.4	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C)=C2)[Si](C)(C)C)C=CC1=O	3311.3	Standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C)=C2)[Si](C)(C)C)C=CC1=O	5067.4	Standard polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O)=C2)[Si](C)(C)C)C=CC1=O	3509.6	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O)=C2)[Si](C)(C)C)C=CC1=O	3507.3	Standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O)=C2)[Si](C)(C)C)C=CC1=O	5035.0	Standard polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3505.5	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3462.6	Standard non polar	33892256
Olsalazine-O-sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	5148.9	Standard polar	33892256
Olsalazine-O-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)[Si](C)(C)C)C=CC1=O	3417.3	Semi standard non polar	33892256
Olsalazine-O-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)[Si](C)(C)C)C=CC1=O	3533.2	Standard non polar	33892256
Olsalazine-O-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)[Si](C)(C)C)C=CC1=O	4744.3	Standard polar	33892256
Olsalazine-O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O)C(C(=O)O)=C2)C=CC1=O	3886.9	Semi standard non polar	33892256
Olsalazine-O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N/N=C2\C=CC(=O)C(C(=O)O)=C2)=CC=C1OS(=O)(=O)O	3909.6	Semi standard non polar	33892256
Olsalazine-O-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(N/N=C2\C=CC(=O)C(C(=O)O)=C2)C=C1C(=O)O	3942.9	Semi standard non polar	33892256
Olsalazine-O-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(/N=C1\C=CC(=O)C(C(=O)O)=C1)C1=CC=C(OS(=O)(=O)O)C(C(=O)O)=C1	3907.5	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C=CC1=O	4064.6	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2)C=CC1=O	4065.8	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4047.7	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N/N=C2\C=CC(=O)C(C(=O)O)=C2)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4088.6	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	4040.0	Semi standard non polar	33892256
Olsalazine-O-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)C=C1C(=O)O	4060.0	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C=CC1=O	4178.8	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C=CC1=O	4244.1	Standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/NC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C=CC1=O	5394.8	Standard polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4115.2	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4036.5	Standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	5010.7	Standard polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4136.2	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4217.1	Standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4969.5	Standard polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4142.7	Semi standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4178.8	Standard non polar	33892256
Olsalazine-O-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(/N=C2\C=CC(=O)C(C(=O)O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5088.1	Standard polar	33892256
Olsalazine-O-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4212.2	Semi standard non polar	33892256
Olsalazine-O-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4447.3	Standard non polar	33892256
Olsalazine-O-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=N/N(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=CC1=O	4795.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Olsalazine-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gy9-3029000000-a60e3db7925478dc7201	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olsalazine-O-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-9105850000-f7771e79e80a2481823a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olsalazine-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olsalazine-O-sulfate 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 - Olsalazine-O-sulfate 10V, Positive-QTOF	splash10-014i-0019000000-0e0eb167a71553556ca9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 20V, Positive-QTOF	splash10-00kr-1069000000-572c6329d5341a0bacbc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 40V, Positive-QTOF	splash10-014i-5391000000-503feb74b15a52fae1ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 10V, Negative-QTOF	splash10-0019-0209000000-e7ca295e05dbc2a83932	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 20V, Negative-QTOF	splash10-052u-0289000000-7bdb43eb9c789e430371	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 40V, Negative-QTOF	splash10-0a4i-0920000000-4e5c446b4c97fde9156b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 10V, Positive-QTOF	splash10-014r-0039000000-82f5516ac792ac53b448	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 20V, Positive-QTOF	splash10-000i-0095000000-10951d149111d367e046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 40V, Positive-QTOF	splash10-067l-1392000000-e336fb8c9a142d5ec3db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-f14e5c1fd09b4172e5a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 20V, Negative-QTOF	splash10-000b-9237000000-98304d2b28fe9f33824a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olsalazine-O-sulfate 40V, Negative-QTOF	splash10-0002-9020000000-5bab93dbe14cb123a735	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9578291

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Olsalazine-O-sulfate (HMDB0060600)

MOL for HMDB0060600 (Olsalazine-O-sulfate)

3D MOL for HMDB0060600 (Olsalazine-O-sulfate)

3D SDF for HMDB0060600 (Olsalazine-O-sulfate)

3D-SDF for HMDB0060600 (Olsalazine-O-sulfate)

PDB for HMDB0060600 (Olsalazine-O-sulfate)

3D PDB for HMDB0060600 (Olsalazine-O-sulfate)

SMILES for HMDB0060600 (Olsalazine-O-sulfate)

INCHI for HMDB0060600 (Olsalazine-O-sulfate)

Structure for HMDB0060600 (Olsalazine-O-sulfate)

3D Structure for HMDB0060600 (Olsalazine-O-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra