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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:04:56 UTC

Update Date

2021-09-26 23:04:40 UTC

HMDB ID

HMDB0252232

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ferene

Description

5-[3-(pyridin-2-yl)-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid belongs to the class of organic compounds known as arylsulfonic acids and derivatives. These are organic compounds containing an aryl group attached to the sulfonic acid group (or a derivative thereof). Based on a literature review very few articles have been published on 5-[3-(pyridin-2-yl)-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ferene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ferene 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


  Mrv1652309112112052D          

 30 33  0  0  0  0            999 V2000
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504    2.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    2.5454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    2.8809    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0252232
     RDKit          3D
Ferene
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.3340   -2.5834   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.2994    1.1513 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8404   -3.6272    1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -1.5443    1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -1.2988    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.0607    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.2784    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7671    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -0.9153    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.9213    1.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.1198    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.2764    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.4948   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.5245    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   -2.7445   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -1.8902   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -0.8662   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -0.6787   -1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.2637   -0.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.0504   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    1.0551   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.9556   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    2.2629   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    3.0848   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    4.8333   -1.2507 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5404    5.2558   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    5.3380    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    5.4745   -2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    2.3198   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.6767    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944   -1.6772    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.4961    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.1817    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -3.1979    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -3.5415    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5690   -2.0092   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818   -0.1916   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    0.0717   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    2.5984   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    6.0144   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 24 29  1  0
  8 30  1  0
 30  5  1  0
 20  9  1  0
 29 21  1  0
 18 13  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 28 40  1  0
M  END


  Mrv1652309112112052D          

 30 33  0  0  0  0            999 V2000
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504    2.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    2.5454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    2.8809    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252232

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=CC=C(O1)C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=C(O1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)

> <INCHI_KEY>
JADQARCBSBASKV-UHFFFAOYSA-N

> <FORMULA>
C16H10N4O8S2

> <MOLECULAR_WEIGHT>
450.4

> <EXACT_MASS>
449.994005646

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
40.593883139372224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[3-(pyridin-2-yl)-5-(5-sulfofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonic acid

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-4.047010370400556

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-4.068725358631029

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.600836142915999

> <JCHEM_PKA_STRONGEST_BASIC>
1.0777743429264135

> <JCHEM_POLAR_SURFACE_AREA>
186.57999999999998

> <JCHEM_REFRACTIVITY>
109.52959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(pyridin-2-yl)-5-(5-sulfofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252232
     RDKit          3D
Ferene
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.3340   -2.5834   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.2994    1.1513 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8404   -3.6272    1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -1.5443    1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -1.2988    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.0607    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.2784    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7671    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -0.9153    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.9213    1.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.1198    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.2764    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.4948   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.5245    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   -2.7445   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -1.8902   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -0.8662   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -0.6787   -1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.2637   -0.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.0504   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    1.0551   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.9556   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    2.2629   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    3.0848   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    4.8333   -1.2507 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5404    5.2558   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    5.3380    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    5.4745   -2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    2.3198   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.6767    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944   -1.6772    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.4961    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.1817    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -3.1979    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -3.5415    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5690   -2.0092   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818   -0.1916   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    0.0717   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    2.5984   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    6.0144   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 24 29  1  0
  8 30  1  0
 30  5  1  0
 20  9  1  0
 29 21  1  0
 18 13  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 28 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  15.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  13.400   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  10.320   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   8.780   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.000  10.320   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -0.342   2.854   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      -1.247   1.608   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.587   3.759   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.904   1.949   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001   8.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.408   8.636   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.438   7.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.668   6.158   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.162   6.478   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       6.295   4.751   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       6.921   3.345   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.888   4.125   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.702   5.378   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    9   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0252232
HETATM    1  O1  UNL     1       5.334  -2.583  -0.311  1.00  0.00           O  
HETATM    2  S1  UNL     1       5.060  -2.299   1.151  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.840  -3.627   1.844  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.377  -1.544   1.822  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.625  -1.299   1.319  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.497  -0.061   1.900  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.170   0.278   1.767  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.530  -0.767   1.107  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.136  -0.915   0.719  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.575  -1.921   1.253  1.00  0.00           N  
HETATM   11  N2  UNL     1      -1.845  -2.120   0.949  1.00  0.00           N  
HETATM   12  C6  UNL     1      -2.439  -1.276   0.069  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.853  -1.495  -0.271  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.583  -2.524   0.276  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.909  -2.744  -0.032  1.00  0.00           C  
HETATM   16  C10 UNL     1      -6.539  -1.890  -0.933  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.786  -0.866  -1.466  1.00  0.00           C  
HETATM   18  N3  UNL     1      -4.473  -0.679  -1.138  1.00  0.00           N  
HETATM   19  N4  UNL     1      -1.739  -0.264  -0.474  1.00  0.00           N  
HETATM   20  C12 UNL     1      -0.450  -0.050  -0.174  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.302   1.055  -0.771  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.399   0.956  -1.581  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.768   2.263  -1.901  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.858   3.085  -1.256  1.00  0.00           C  
HETATM   25  S2  UNL     1       0.768   4.833  -1.251  1.00  0.00           S  
HETATM   26  O4  UNL     1      -0.540   5.256  -1.846  1.00  0.00           O  
HETATM   27  O5  UNL     1       0.850   5.338   0.178  1.00  0.00           O  
HETATM   28  O6  UNL     1       2.000   5.474  -2.185  1.00  0.00           O  
HETATM   29  O7  UNL     1       0.033   2.320  -0.616  1.00  0.00           O  
HETATM   30  O8  UNL     1       2.448  -1.677   0.867  1.00  0.00           O  
HETATM   31  H1  UNL     1       7.194  -1.677   1.268  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.290   0.496   2.354  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.676   1.182   2.100  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.114  -3.198   0.977  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.510  -3.541   0.378  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.569  -2.009  -1.212  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.282  -0.192  -2.178  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.899   0.072  -1.920  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.574   2.598  -2.510  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.577   6.014  -1.603  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   31
CONECT    5    6    6   30
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   30
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12   12
CONECT   12   13   19
CONECT   13   14   14   18
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   22   29
CONECT   22   23   38
CONECT   23   24   24   39
CONECT   24   25   29
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   40
END

HMDB0252232
     RDKit          3D
Ferene
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.3340   -2.5834   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.2994    1.1513 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8404   -3.6272    1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -1.5443    1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -1.2988    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.0607    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.2784    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7671    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -0.9153    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.9213    1.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.1198    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.2764    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.4948   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.5245    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   -2.7445   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -1.8902   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -0.8662   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -0.6787   -1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.2637   -0.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.0504   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    1.0551   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.9556   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    2.2629   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    3.0848   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    4.8333   -1.2507 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5404    5.2558   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    5.3380    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    5.4745   -2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    2.3198   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.6767    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944   -1.6772    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.4961    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.1817    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -3.1979    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -3.5415    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5690   -2.0092   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818   -0.1916   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    0.0717   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    2.5984   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    6.0144   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 24 29  1  0
  8 30  1  0
 30  5  1  0
 20  9  1  0
 29 21  1  0
 18 13  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 28 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-[3-(Pyridin-2-yl)-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate	Generator
5-[3-(Pyridin-2-yl)-6-(5-sulphofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulphonate	Generator
5-[3-(Pyridin-2-yl)-6-(5-sulphofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₀N₄O₈S₂

Average Molecular Weight

450.4

Monoisotopic Molecular Weight

449.994005646

IUPAC Name

5-[3-(pyridin-2-yl)-5-(5-sulfofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonic acid

Traditional Name

5-[3-(pyridin-2-yl)-5-(5-sulfofuran-2-yl)-1,2,4-triazin-6-yl]furan-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC=C(O1)C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=C(O1)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)

InChI Key

JADQARCBSBASKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylsulfonic acids and derivatives. These are organic compounds containing an aryl group attached to the sulfonic acid group (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Arylsulfonic acids and derivatives

Alternative Parents

Substituents

Arylsulfonic acid or derivatives
Pyridine
1,2,4-triazine
Triazine
Furan
Organosulfonic acid
Sulfonyl
Heteroaromatic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-0.76	ALOGPS
logP	-4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	1.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	186.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.53 m³·mol⁻¹	ChemAxon
Polarizability	40.59 Å³	ChemAxon
Number of Rings	4	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]+	186.463	30932474
DeepCCS	[M-H]-	184.068	30932474
DeepCCS	[M-2H]-	216.951	30932474
DeepCCS	[M+Na]+	192.376	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.7	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ferene	OS(=O)(=O)C1=CC=C(O1)C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=C(O1)S(O)(=O)=O	6275.1	Standard polar	33892256
Ferene	OS(=O)(=O)C1=CC=C(O1)C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=C(O1)S(O)(=O)=O	3060.4	Standard non polar	33892256
Ferene	OS(=O)(=O)C1=CC=C(O1)C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=C(O1)S(O)(=O)=O	4023.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ferene,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O)O2)O1	4231.1	Semi standard non polar	33892256
Ferene,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O)O2)O1	3721.4	Standard non polar	33892256
Ferene,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O)O2)O1	6189.6	Standard polar	33892256
Ferene,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=NN=C2C2=CC=C(S(=O)(=O)O)O2)O1	4230.8	Semi standard non polar	33892256
Ferene,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=NN=C2C2=CC=C(S(=O)(=O)O)O2)O1	3720.9	Standard non polar	33892256
Ferene,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=NN=C2C2=CC=C(S(=O)(=O)O)O2)O1	6189.7	Standard polar	33892256
Ferene,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O[Si](C)(C)C)O2)O1	4088.5	Semi standard non polar	33892256
Ferene,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O[Si](C)(C)C)O2)O1	3829.5	Standard non polar	33892256
Ferene,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O[Si](C)(C)C)O2)O1	5673.0	Standard polar	33892256
Ferene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O)O2)O1	4445.3	Semi standard non polar	33892256
Ferene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O)O2)O1	3976.2	Standard non polar	33892256
Ferene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O)O2)O1	6038.3	Standard polar	33892256
Ferene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=NN=C2C2=CC=C(S(=O)(=O)O)O2)O1	4446.1	Semi standard non polar	33892256
Ferene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=NN=C2C2=CC=C(S(=O)(=O)O)O2)O1	3975.9	Standard non polar	33892256
Ferene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=NN=C2C2=CC=C(S(=O)(=O)O)O2)O1	6038.4	Standard polar	33892256
Ferene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)O1	4466.4	Semi standard non polar	33892256
Ferene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)O1	4357.0	Standard non polar	33892256
Ferene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=NN=C(C3=CC=CC=N3)N=C2C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)O1	5504.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ferene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-1219200000-4cc497a19ec40fccf1a1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferene 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 - Ferene 10V, Positive-QTOF	splash10-0udi-0001900000-53699e466e23e846239c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene 20V, Positive-QTOF	splash10-0udi-0007900000-df393238848090f518ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene 40V, Positive-QTOF	splash10-0007-0439000000-1bf17d58622230711161	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene 10V, Negative-QTOF	splash10-0002-0000900000-cca17dfdb45d36abc8d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene 20V, Negative-QTOF	splash10-0002-1203900000-2dc894d4356d5c45b665	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene 40V, Negative-QTOF	splash10-008a-6972000000-3fff11fac0dcf587d57a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

117551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133223

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

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 Ferene (HMDB0252232)

MOL for HMDB0252232 (Ferene)

3D MOL for HMDB0252232 (Ferene)

3D SDF for HMDB0252232 (Ferene)

3D-SDF for HMDB0252232 (Ferene)

PDB for HMDB0252232 (Ferene)

3D PDB for HMDB0252232 (Ferene)

SMILES for HMDB0252232 (Ferene)

INCHI for HMDB0252232 (Ferene)

Structure for HMDB0252232 (Ferene)

3D Structure for HMDB0252232 (Ferene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra