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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:26:59 UTC

Update Date

2021-09-26 22:57:09 UTC

HMDB ID

HMDB0247443

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Hydroxypyrene-1,3,6-trisulfonic acid

Description

8-Hydroxypyrene-1,3,6-trisulfonic acid, also known as D and C green no. 8 or pyranine, belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Based on a literature review very few articles have been published on 8-Hydroxypyrene-1,3,6-trisulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-hydroxypyrene-1,3,6-trisulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Hydroxypyrene-1,3,6-trisulfonic acid 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


  Mrv1652309112102272D          

 29 32  0  0  0  0            999 V2000
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.4289    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  5 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  4 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0247443
     RDKit          3D
8-Hydroxypyrene-1,3,6-trisulfonic acid
 39 42  0  0  0  0  0  0  0  0999 V2000
    3.7348    1.8924    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    1.6766    1.6191 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5745    1.2299    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    3.0908    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.4314    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -0.7456    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -1.7439   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -2.9222   -0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.5661   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -2.5081   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -2.3006   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.1260   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.9695   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -2.2145   -1.6002 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0052   -2.4805   -3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -1.7608   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -3.6554   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.2128   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    1.2000    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.6968    0.7396 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3966    3.8839    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    2.7850    2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    2.6606    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.0048    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    1.9505    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.7996    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.6123    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.3794    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -0.1726   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.8503   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -0.9693    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -3.6999   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -3.4255   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -3.0388   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -3.5140    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    0.3465   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    3.4480   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.8716    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.5488    1.5901 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27  5  1  0
 28  9  1  0
 29 12  1  0
 29 24  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 18 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  1  0
M  END


  Mrv1652309112102272D          

 29 32  0  0  0  0            999 V2000
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.4289    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  5 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  4 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247443

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)

> <INCHI_KEY>
OBJOZRVSMLPASY-UHFFFAOYSA-N

> <FORMULA>
C16H10O10S3

> <MOLECULAR_WEIGHT>
458.43

> <EXACT_MASS>
457.943610044

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
40.76874065203779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxypyrene-1,3,6-trisulfonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
1.5230823089999999

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.253153821225628

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8327730510959412

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1612277642925735

> <JCHEM_POLAR_SURFACE_AREA>
183.33999999999997

> <JCHEM_REFRACTIVITY>
100.57099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyranine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247443
     RDKit          3D
8-Hydroxypyrene-1,3,6-trisulfonic acid
 39 42  0  0  0  0  0  0  0  0999 V2000
    3.7348    1.8924    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    1.6766    1.6191 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5745    1.2299    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    3.0908    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.4314    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -0.7456    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -1.7439   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -2.9222   -0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.5661   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -2.5081   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -2.3006   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.1260   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.9695   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -2.2145   -1.6002 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0052   -2.4805   -3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -1.7608   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -3.6554   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.2128   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    1.2000    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.6968    0.7396 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3966    3.8839    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    2.7850    2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    2.6606    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.0048    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    1.9505    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.7996    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.6123    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.3794    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -0.1726   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.8503   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -0.9693    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -3.6999   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -3.4255   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -3.0388   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -3.5140    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    0.3465   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    3.4480   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.8716    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.5488    1.5901 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27  5  1  0
 28  9  1  0
 29 12  1  0
 29 24  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 18 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  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       5.541   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      10.161   3.437   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      10.931   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.827   4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.495   2.667   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      10.161  -1.897   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      10.931  -3.231   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.495  -1.127   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.827  -2.667   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       2.461  -1.897   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       1.691  -3.231   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.127  -1.127   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.795  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    6   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22    1   24                                                  
CONECT   24   23   19    4                                                  
CONECT   25   22                                                            
CONECT   26   20   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0247443
HETATM    1  O1  UNL     1       3.735   1.892   3.051  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.135   1.677   1.619  1.00  0.00           S  
HETATM    3  O2  UNL     1       5.574   1.230   1.634  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.037   3.091   0.724  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.173   0.431   0.866  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.724  -0.746   0.431  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.949  -1.744  -0.173  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.555  -2.922  -0.598  1.00  0.00           O  
HETATM    9  C4  UNL     1       1.595  -1.566  -0.348  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.797  -2.508  -0.930  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.577  -2.301  -1.096  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.114  -1.126  -0.659  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.490  -0.969  -0.848  1.00  0.00           C  
HETATM   14  S2  UNL     1      -3.448  -2.214  -1.600  1.00  0.00           S  
HETATM   15  O5  UNL     1      -3.005  -2.480  -3.016  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.879  -1.761  -1.591  1.00  0.00           O  
HETATM   17  O7  UNL     1      -3.382  -3.655  -0.740  1.00  0.00           O  
HETATM   18  C9  UNL     1      -3.046   0.213  -0.412  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.277   1.200   0.186  1.00  0.00           C  
HETATM   20  S3  UNL     1      -2.976   2.697   0.740  1.00  0.00           S  
HETATM   21  O8  UNL     1      -2.397   3.884   0.031  1.00  0.00           O  
HETATM   22  O9  UNL     1      -2.783   2.785   2.224  1.00  0.00           O  
HETATM   23  O10 UNL     1      -4.620   2.661   0.412  1.00  0.00           O  
HETATM   24  C11 UNL     1      -0.918   1.005   0.354  1.00  0.00           C  
HETATM   25  C12 UNL     1      -0.108   1.950   0.941  1.00  0.00           C  
HETATM   26  C13 UNL     1       1.228   1.800   1.125  1.00  0.00           C  
HETATM   27  C14 UNL     1       1.819   0.612   0.693  1.00  0.00           C  
HETATM   28  C15 UNL     1       1.043  -0.379   0.091  1.00  0.00           C  
HETATM   29  C16 UNL     1      -0.333  -0.173  -0.074  1.00  0.00           C  
HETATM   30  H1  UNL     1       4.112   2.850  -0.224  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.777  -0.969   0.528  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.151  -3.700  -1.031  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.206  -3.426  -1.273  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.204  -3.039  -1.553  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.299  -3.514   0.229  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.109   0.347  -0.552  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.941   3.448  -0.062  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.576   2.872   1.274  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.872   2.549   1.590  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   30
CONECT    5    6    6   27
CONECT    6    7   31
CONECT    7    8    9    9
CONECT    8   32
CONECT    9   10   28
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13   29
CONECT   13   14   18
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   35
CONECT   18   19   19   36
CONECT   19   20   24
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   37
CONECT   24   25   25   29
CONECT   25   26   38
CONECT   26   27   27   39
CONECT   27   28
CONECT   28   29   29
END

HMDB0247443
     RDKit          3D
8-Hydroxypyrene-1,3,6-trisulfonic acid
 39 42  0  0  0  0  0  0  0  0999 V2000
    3.7348    1.8924    3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    1.6766    1.6191 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5745    1.2299    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    3.0908    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.4314    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -0.7456    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -1.7439   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -2.9222   -0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.5661   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -2.5081   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -2.3006   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.1260   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.9695   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -2.2145   -1.6002 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0052   -2.4805   -3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -1.7608   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -3.6554   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.2128   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    1.2000    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.6968    0.7396 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3966    3.8839    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    2.7850    2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    2.6606    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.0048    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    1.9505    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.7996    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.6123    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.3794    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -0.1726   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.8503   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -0.9693    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -3.6999   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -3.4255   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -3.0388   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -3.5140    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    0.3465   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    3.4480   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.8716    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.5488    1.5901 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27  5  1  0
 28  9  1  0
 29 12  1  0
 29 24  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 18 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-Hydroxypyrene-1,3,6-trisulfonate	Generator
8-Hydroxypyrene-1,3,6-trisulphonate	Generator
8-Hydroxypyrene-1,3,6-trisulphonic acid	Generator
1-Hydroxypyrene-3,6,8-trisulfonic acid	HMDB
8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt	HMDB
D And C green no. 8	HMDB
D And C green no. 8 free acid	HMDB
D.C. green no. 8	HMDB
Green 8	HMDB
Pyranine	HMDB
Pyranine free acid	HMDB

Chemical Formula

C₁₆H₁₀O₁₀S₃

Average Molecular Weight

458.43

Monoisotopic Molecular Weight

457.943610044

IUPAC Name

8-hydroxypyrene-1,3,6-trisulfonic acid

Traditional Name

pyranine

CAS Registry Number

Not Available

SMILES

OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)

InChI Key

OBJOZRVSMLPASY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pyrenes

Sub Class

Not Available

Direct Parent

Pyrenes

Alternative Parents

Substituents

Pyrene
Phenanthrol
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
Phenanthrene
2-naphthol
1-naphthol
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-2	ALOGPS
logP	1.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	183.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.57 m³·mol⁻¹	ChemAxon
Polarizability	40.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.075	30932474
DeepCCS	[M-H]-	191.717	30932474
DeepCCS	[M-2H]-	224.602	30932474
DeepCCS	[M+Na]+	201.034	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypyrene-1,3,6-trisulfonic acid	OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	7522.7	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid	OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	2420.8	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid	OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	4466.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4122.5	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	3997.0	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5662.1	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4121.6	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	3994.8	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5663.2	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	4119.7	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	3994.2	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	5663.1	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(O)C4=CC=C1C2=C43	4064.6	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(O)C4=CC=C1C2=C43	3987.6	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(O)C4=CC=C1C2=C43	5684.4	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4067.2	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	3987.2	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5685.3	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	4066.8	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	3987.9	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	5685.5	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4033.6	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4115.0	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5242.2	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	4035.7	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	4114.7	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	5242.2	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C43	4023.3	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C43	4114.4	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C43	5241.8	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	3922.1	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	4132.5	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	5299.7	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,4TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C43	3962.1	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,4TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C43	4255.4	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,4TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C43	4965.8	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4621.7	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4491.9	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5505.1	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4622.1	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4490.1	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5506.6	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4622.6	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4489.3	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	5506.6	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(O)C4=CC=C1C2=C43	4549.9	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(O)C4=CC=C1C2=C43	4521.6	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(O)C4=CC=C1C2=C43	5502.7	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4553.8	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4522.9	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5504.6	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4553.1	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4523.4	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	5504.7	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4746.3	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4901.1	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	5163.9	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4745.1	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4900.9	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	5163.9	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C43	4733.9	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C43	4898.9	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C43	5164.3	Standard polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4646.3	Semi standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4957.0	Standard non polar	33892256
8-Hydroxypyrene-1,3,6-trisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	5159.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-0049200000-9b0224cb2ed6a839a57c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - 8-Hydroxypyrene-1,3,6-trisulfonic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-2b084f74a429317abf71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid 20V, Positive-QTOF	splash10-004i-0029300000-c2482786ddb96574beb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid 40V, Positive-QTOF	splash10-0002-0091000000-1682de7dc7215777c1ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-365d60acf982743c6fb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid 20V, Negative-QTOF	splash10-0a4i-1000900000-4a332edbd1d50ee07a08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypyrene-1,3,6-trisulfonic acid 40V, Negative-QTOF	splash10-0f89-9830000000-fc44569f77e1d00af8bc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

55318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61389

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 8-Hydroxypyrene-1,3,6-trisulfonic acid (HMDB0247443)

MOL for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D MOL for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D SDF for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D-SDF for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

PDB for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D PDB for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

SMILES for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

INCHI for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

Structure for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D Structure for HMDB0247443 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra