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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:25:35 UTC

Update Date

2021-09-26 22:57:06 UTC

HMDB ID

HMDB0247419

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Aminopyrene-1,3,6-trisulfonic Acid

Description

8-Aminopyrene-1,3,6-trisulfonic Acid, also known as 8-APTS, 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-Aminopyrene-1,3,6-trisulfonic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-aminopyrene-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-Aminopyrene-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


  Mrv1652309112102252D          

 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 N   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

HMDB0247419
     RDKit          3D
8-Aminopyrene-1,3,6-trisulfonic Acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    3.1942   -3.0761   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7684   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.6815   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.5882    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.9982    0.1618 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9726    2.6202    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    2.9850   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.4610    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.7423    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.0276    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    2.1750    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.1138    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.3664    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.9927    0.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4488    3.6101    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    3.0393    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    3.9893   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.2820    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.0028    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -2.3664   -0.0981 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6215   -3.3719    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -2.9620   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -1.8062    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.2412   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.5061   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -2.6839   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.6099   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3558   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.1809    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -3.4310    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -3.7042   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.8014   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    1.2990   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    2.8592    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    3.1557    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    3.5533   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.4393    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -1.7549    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -3.3254   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -3.6679   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  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  2  1  0
 28  9  1  0
 29 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 17 36  1  0
 18 37  1  0
 23 38  1  0
 25 39  1  0
 26 40  1  0
M  END


  Mrv1652309112102252D          

 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 N   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>
HMDB0247419

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=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/C16H11NO9S3/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/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)

> <INCHI_KEY>
FZWIIGKQNLYDQI-UHFFFAOYSA-N

> <FORMULA>
C16H11NO9S3

> <MOLECULAR_WEIGHT>
457.44

> <EXACT_MASS>
456.95959446

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
41.295611307154616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-3.034310484450454

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.4334169263847114

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4873920119258885

> <JCHEM_PKA_STRONGEST_BASIC>
2.648717269492017

> <JCHEM_POLAR_SURFACE_AREA>
189.12999999999997

> <JCHEM_REFRACTIVITY>
103.29049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-aminopyrene-1,3,6-trisulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247419
     RDKit          3D
8-Aminopyrene-1,3,6-trisulfonic Acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    3.1942   -3.0761   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7684   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.6815   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.5882    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.9982    0.1618 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9726    2.6202    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    2.9850   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.4610    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.7423    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.0276    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    2.1750    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.1138    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.3664    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.9927    0.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4488    3.6101    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    3.0393    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    3.9893   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.2820    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.0028    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -2.3664   -0.0981 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6215   -3.3719    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -2.9620   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -1.8062    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.2412   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.5061   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -2.6839   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.6099   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3558   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.1809    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -3.4310    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -3.7042   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.8014   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    1.2990   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    2.8592    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    3.1557    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    3.5533   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.4393    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -1.7549    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -3.3254   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -3.6679   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  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  2  1  0
 28  9  1  0
 29 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 17 36  1  0
 18 37  1  0
 23 38  1  0
 25 39  1  0
 26 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       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  N   UNK     0       2.461   3.437   0.000  0.00  0.00           N+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    HMDB0247419
HETATM    1  N1  UNL     1       3.194  -3.076  -0.459  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.710  -1.768  -0.272  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.565  -0.681  -0.164  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.069   0.588   0.020  1.00  0.00           C  
HETATM    5  S1  UNL     1       4.115   1.998   0.162  1.00  0.00           S  
HETATM    6  O1  UNL     1       3.973   2.620   1.530  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.867   2.985  -0.929  1.00  0.00           O  
HETATM    8  O3  UNL     1       5.702   1.461   0.031  1.00  0.00           O  
HETATM    9  C4  UNL     1       1.700   0.742   0.092  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.208   2.028   0.277  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.149   2.175   0.348  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.018   1.114   0.244  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.375   1.366   0.329  1.00  0.00           C  
HETATM   14  S2  UNL     1      -2.933   2.993   0.561  1.00  0.00           S  
HETATM   15  O4  UNL     1      -2.449   3.610   1.827  1.00  0.00           O  
HETATM   16  O5  UNL     1      -4.435   3.039   0.577  1.00  0.00           O  
HETATM   17  O6  UNL     1      -2.426   3.989  -0.718  1.00  0.00           O  
HETATM   18  C9  UNL     1      -3.223   0.282   0.222  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.758  -1.003   0.037  1.00  0.00           C  
HETATM   20  S3  UNL     1      -3.824  -2.366  -0.098  1.00  0.00           S  
HETATM   21  O7  UNL     1      -3.621  -3.372   0.980  1.00  0.00           O  
HETATM   22  O8  UNL     1      -3.702  -2.962  -1.471  1.00  0.00           O  
HETATM   23  O9  UNL     1      -5.419  -1.806   0.036  1.00  0.00           O  
HETATM   24  C11 UNL     1      -1.392  -1.241  -0.046  1.00  0.00           C  
HETATM   25  C12 UNL     1      -0.885  -2.506  -0.229  1.00  0.00           C  
HETATM   26  C13 UNL     1       0.480  -2.684  -0.304  1.00  0.00           C  
HETATM   27  C14 UNL     1       1.340  -1.610  -0.198  1.00  0.00           C  
HETATM   28  C15 UNL     1       0.834  -0.356  -0.017  1.00  0.00           C  
HETATM   29  C16 UNL     1      -0.520  -0.181   0.058  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.956  -3.431   0.143  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.807  -3.704  -1.193  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.636  -0.801  -0.220  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.855   1.299  -0.943  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.865   2.859   0.360  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.559   3.156   0.491  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.577   3.553  -1.590  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.282   0.439   0.283  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.655  -1.755   1.000  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.580  -3.325  -0.308  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.908  -3.668  -0.448  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3    3   27
CONECT    3    4   32
CONECT    4    5    9    9
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   33
CONECT    9   10   28
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   13   29
CONECT   13   14   18
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   36
CONECT   18   19   19   37
CONECT   19   20   24
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   38
CONECT   24   25   25   29
CONECT   25   26   39
CONECT   26   27   27   40
CONECT   27   28
CONECT   28   29   29
END

HMDB0247419
     RDKit          3D
8-Aminopyrene-1,3,6-trisulfonic Acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    3.1942   -3.0761   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7684   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.6815   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.5882    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.9982    0.1618 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9726    2.6202    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    2.9850   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.4610    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.7423    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.0276    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    2.1750    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.1138    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.3664    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.9927    0.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4488    3.6101    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    3.0393    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    3.9893   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.2820    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.0028    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -2.3664   -0.0981 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6215   -3.3719    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -2.9620   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -1.8062    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.2412   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.5061   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -2.6839   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.6099   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3558   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.1809    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -3.4310    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -3.7042   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.8014   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    1.2990   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    2.8592    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    3.1557    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    3.5533   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.4393    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -1.7549    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -3.3254   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -3.6679   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  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  2  1  0
 28  9  1  0
 29 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 17 36  1  0
 18 37  1  0
 23 38  1  0
 25 39  1  0
 26 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-Aminopyrene-1,3,6-trisulfonate	Generator
8-Aminopyrene-1,3,6-trisulphonate	Generator
8-Aminopyrene-1,3,6-trisulphonic acid	Generator
8-APTS	HMDB

Chemical Formula

C₁₆H₁₁NO₉S₃

Average Molecular Weight

457.44

Monoisotopic Molecular Weight

456.95959446

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=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/C16H11NO9S3/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/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)

InChI Key

FZWIIGKQNLYDQI-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
Phenanthrene
Naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
1-naphthalene sulfonate
2-naphthalene sulfonate
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Primary aromatic amine
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organosulfur compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	-2.1	ALOGPS
logP	-3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	2.65	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.29 m³·mol⁻¹	ChemAxon
Polarizability	41.3 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]+	194.92	30932474
DeepCCS	[M-H]-	192.529	30932474
DeepCCS	[M-2H]-	225.414	30932474
DeepCCS	[M+Na]+	201.799	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.4	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.5	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	184.5	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Aminopyrene-1,3,6-trisulfonic Acid	NC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	7121.2	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid	NC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	2757.6	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid	NC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	4767.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N)C4=CC=C1C2=C43	4364.8	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N)C4=CC=C1C2=C43	3933.6	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N)C4=CC=C1C2=C43	6839.1	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4365.5	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	3933.9	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	6839.2	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4366.5	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	3937.4	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	6838.7	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #4	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4355.4	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #4	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4007.8	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TMS,isomer #4	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	6475.8	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #1	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(N)C4=CC=C1C2=C43	4343.7	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #1	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(N)C4=CC=C1C2=C43	4050.9	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #1	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(N)C4=CC=C1C2=C43	6289.4	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4351.3	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4052.1	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	6291.3	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #3	C[Si](C)(C)NC1=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	4348.5	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #3	C[Si](C)(C)NC1=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	4073.2	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #3	C[Si](C)(C)NC1=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	5876.8	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	4351.6	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	4052.4	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=C1C2=C34	6291.4	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #5	C[Si](C)(C)NC1=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	4349.5	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #5	C[Si](C)(C)NC1=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	4073.7	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #5	C[Si](C)(C)NC1=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	5876.8	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #6	C[Si](C)(C)NC1=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	4345.1	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #6	C[Si](C)(C)NC1=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	4078.3	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #6	C[Si](C)(C)NC1=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	5876.1	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43)[Si](C)(C)C	4322.0	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43)[Si](C)(C)C	4144.2	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43)[Si](C)(C)C	5973.1	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=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	4245.4	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=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	4199.7	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=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	5896.3	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #2	C[Si](C)(C)NC1=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	4286.6	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #2	C[Si](C)(C)NC1=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	4200.1	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #2	C[Si](C)(C)NC1=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	5443.5	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #3	C[Si](C)(C)NC1=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	4290.8	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #3	C[Si](C)(C)NC1=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	4201.7	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #3	C[Si](C)(C)NC1=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	5444.2	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N([Si](C)(C)C)[Si](C)(C)C)C4=CC=C1C2=C43	4227.1	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N([Si](C)(C)C)[Si](C)(C)C)C4=CC=C1C2=C43	4267.0	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N([Si](C)(C)C)[Si](C)(C)C)C4=CC=C1C2=C43	5471.8	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #5	C[Si](C)(C)NC1=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	4289.6	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #5	C[Si](C)(C)NC1=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	4202.3	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #5	C[Si](C)(C)NC1=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	5444.3	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4228.0	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4267.4	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	5471.8	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4225.2	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4269.9	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	5471.4	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #1	C[Si](C)(C)NC1=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	4177.7	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #1	C[Si](C)(C)NC1=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	4352.4	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #1	C[Si](C)(C)NC1=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	5141.7	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #2	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(N([Si](C)(C)C)[Si](C)(C)C)C4=CC=C1C2=C43	4150.4	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #2	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(N([Si](C)(C)C)[Si](C)(C)C)C4=CC=C1C2=C43	4407.6	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #2	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(N([Si](C)(C)C)[Si](C)(C)C)C4=CC=C1C2=C43	5127.8	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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	4151.0	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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	4408.5	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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	5128.1	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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	4151.2	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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	4408.3	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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	5128.1	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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=C34	4094.0	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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=C34	4544.6	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[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=C34	4907.0	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N)C4=CC=C1C2=C43	4609.2	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N)C4=CC=C1C2=C43	4163.9	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N)C4=CC=C1C2=C43	6650.7	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4610.0	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4164.4	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	6650.7	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4609.0	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4166.5	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	6651.2	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4606.3	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4210.8	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	6287.7	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #1	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(N)C4=CC=C1C2=C43	4800.0	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #1	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(N)C4=CC=C1C2=C43	4574.4	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #1	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(N)C4=CC=C1C2=C43	6065.1	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4804.6	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	4574.7	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C43	6068.3	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=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	4796.9	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=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	4572.7	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=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	5711.3	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4804.6	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	4575.0	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C34	6068.4	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=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	4798.3	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=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	4573.5	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=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	5711.4	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=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	4789.1	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=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	4576.2	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=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	5711.1	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43)[Si](C)(C)C(C)(C)C	4763.7	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43)[Si](C)(C)C(C)(C)C	4585.0	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C43)[Si](C)(C)C(C)(C)C	5775.9	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=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	4907.4	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=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	5010.3	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=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	5706.5	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=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	4901.7	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=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	4991.1	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=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	5358.3	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=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	4902.8	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=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	4992.3	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=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	5360.9	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C43	4857.3	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C43	4994.7	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(S(=O)(=O)O)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=C1C2=C43	5374.0	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=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	4903.2	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=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	4992.6	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=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	5360.9	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4856.9	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4995.0	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C=CC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	5374.0	Standard polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4854.6	Semi standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	4996.0	Standard non polar	33892256
8-Aminopyrene-1,3,6-trisulfonic Acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC3=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C4=CC=C1C2=C34	5371.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminopyrene-1,3,6-trisulfonic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-0049200000-29ec8075cbd828f01c05	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Aminopyrene-1,3,6-trisulfonic Acid 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 - 8-Aminopyrene-1,3,6-trisulfonic Acid 10V, Positive-QTOF	splash10-0a4i-0000900000-886ba5c0c5a2028965f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminopyrene-1,3,6-trisulfonic Acid 20V, Positive-QTOF	splash10-004i-0029300000-2f52c35ad3dcc2224eb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminopyrene-1,3,6-trisulfonic Acid 40V, Positive-QTOF	splash10-0002-0092000000-723999f92d12e631ad57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminopyrene-1,3,6-trisulfonic Acid 10V, Negative-QTOF	splash10-0a4i-0000900000-ac018dc2cf4adef1d4a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminopyrene-1,3,6-trisulfonic Acid 20V, Negative-QTOF	splash10-0a4i-1000900000-efc6f9ad4e5288439d71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Aminopyrene-1,3,6-trisulfonic Acid 40V, Negative-QTOF	splash10-0f89-8930000000-45d4a159253611570b80	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	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	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	¹³C NMR Spectrum (1D, 700 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, 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

3550402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4346576

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-Aminopyrene-1,3,6-trisulfonic Acid (HMDB0247419)

MOL for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D MOL for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D SDF for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D-SDF for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

PDB for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D PDB for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

SMILES for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

INCHI for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

Structure for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D Structure for HMDB0247419 (8-Aminopyrene-1,3,6-trisulfonic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra