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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:02:56 UTC

Update Date

2021-09-26 23:12:16 UTC

HMDB ID

HMDB0256534

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Picosulfuric acid

Description

Picosulfuric acid, also known as picosulfate, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Picosulfuric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picosulfuric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picosulfuric 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

  Mrv1572004031617382D          

 29 31  0  0  0  0            999 V2000
   -0.6591    3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    3.1490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0256534
     RDKit          3D
Picosulfuric acid
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.4170    2.9847    0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    2.4345   -0.2412 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6547    2.4954   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    3.3649    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    0.8442    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.3313   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    0.4895    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.0341    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.7082   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.2832   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.3408   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.6016   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.4780   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.4501   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.3179    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.8212    0.8175 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2667    4.7281    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    3.6261    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    4.4132    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    0.5278    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.3556    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -2.6313   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.9490    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.2446    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -5.1626    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -4.8392   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -3.5871   -1.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.8513   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.3373   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    4.3309    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.0206    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.1068    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.4293   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.6239   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    2.2009   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    5.3898   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.4719    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -1.0696    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -2.1867    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -4.4441    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.1644    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -5.6003   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.3756   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -0.4591   -1.9206 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
 21 11  1  0
 27 22  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 28 43  1  0
 29 44  1  0
M  END

  Mrv1572004031617382D          

 29 31  0  0  0  0            999 V2000
   -0.6591    3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    3.1490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256534

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

> <INCHI_KEY>
UJIDKYTZIQTXPM-UHFFFAOYSA-N

> <FORMULA>
C18H15NO8S2

> <MOLECULAR_WEIGHT>
437.44

> <EXACT_MASS>
437.023908795

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.30466410704243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-1.515115242901933

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.851236177654985

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.489460219152467

> <JCHEM_PKA_STRONGEST_BASIC>
4.0801628845277

> <JCHEM_POLAR_SURFACE_AREA>
140.08999999999997

> <JCHEM_REFRACTIVITY>
101.8294

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{pyridin-2-yl[4-(sulfooxy)phenyl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256534
     RDKit          3D
Picosulfuric acid
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.4170    2.9847    0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    2.4345   -0.2412 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6547    2.4954   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    3.3649    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    0.8442    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.3313   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    0.4895    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.0341    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.7082   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.2832   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.3408   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.6016   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.4780   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.4501   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.3179    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.8212    0.8175 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2667    4.7281    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    3.6261    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    4.4132    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    0.5278    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.3556    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -2.6313   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.9490    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.2446    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -5.1626    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -4.8392   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -3.5871   -1.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.8513   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.3373   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    4.3309    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.0206    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.1068    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.4293   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.6239   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    2.2009   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    5.3898   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.4719    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -1.0696    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -2.1867    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -4.4441    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.1644    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -5.6003   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.3756   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -0.4591   -1.9206 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
 21 11  1  0
 27 22  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 28 43  1  0
 29 44  1  0
M  END

HEADER    PROTEIN                                 03-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-16         0                                  
HETATM    1  O   UNK     0      -1.230   6.648   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       0.103   5.878   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.667   4.544   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.873   7.212   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.437   5.108   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.437   3.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.771   2.798   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.771   1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.437   0.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.103   1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.103   2.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.437  -1.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.103  -1.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.103  -3.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.230  -4.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.564  -3.362   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.898  -4.132   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -3.898  -5.672   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      -3.898  -7.212   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.438  -5.672   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.358  -5.672   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.564  -1.822   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.230  -1.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.771  -1.822   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.104  -1.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.438  -1.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.438  -3.362   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.104  -4.132   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.771  -3.362   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   24                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   16   23                                                       
CONECT   23   22   13                                                       
CONECT   24   12   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0256534
HETATM    1  O1  UNL     1      -6.417   2.985   0.603  1.00  0.00           O  
HETATM    2  S1  UNL     1      -5.298   2.435  -0.241  1.00  0.00           S  
HETATM    3  O2  UNL     1      -5.655   2.495  -1.699  1.00  0.00           O  
HETATM    4  O3  UNL     1      -3.913   3.365   0.083  1.00  0.00           O  
HETATM    5  O4  UNL     1      -4.924   0.844   0.244  1.00  0.00           O  
HETATM    6  C1  UNL     1      -3.661   0.331  -0.005  1.00  0.00           C  
HETATM    7  C2  UNL     1      -2.663   0.489   0.929  1.00  0.00           C  
HETATM    8  C3  UNL     1      -1.412  -0.034   0.651  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.125  -0.708  -0.524  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.199  -1.283  -0.814  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.328  -0.341  -0.568  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.702   0.602  -1.513  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.744   1.478  -1.309  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.463   1.450  -0.141  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.502   2.318   0.073  1.00  0.00           O  
HETATM   16  S2  UNL     1       4.119   3.821   0.817  1.00  0.00           S  
HETATM   17  O6  UNL     1       5.267   4.728   0.581  1.00  0.00           O  
HETATM   18  O7  UNL     1       3.794   3.626   2.264  1.00  0.00           O  
HETATM   19  O8  UNL     1       2.717   4.413   0.072  1.00  0.00           O  
HETATM   20  C10 UNL     1       3.115   0.528   0.812  1.00  0.00           C  
HETATM   21  C11 UNL     1       2.057  -0.356   0.593  1.00  0.00           C  
HETATM   22  C12 UNL     1       0.424  -2.631  -0.273  1.00  0.00           C  
HETATM   23  C13 UNL     1       0.175  -2.949   1.040  1.00  0.00           C  
HETATM   24  C14 UNL     1       0.427  -4.245   1.502  1.00  0.00           C  
HETATM   25  C15 UNL     1       0.920  -5.163   0.606  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.167  -4.839  -0.709  1.00  0.00           C  
HETATM   27  N1  UNL     1       0.911  -3.587  -1.105  1.00  0.00           N  
HETATM   28  C17 UNL     1      -2.138  -0.851  -1.438  1.00  0.00           C  
HETATM   29  C18 UNL     1      -3.385  -0.337  -1.177  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.126   4.331   0.058  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.861   1.021   1.873  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.632   0.107   1.394  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.185  -1.429  -1.958  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.136   0.624  -2.432  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.013   2.201  -2.062  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.826   5.390  -0.050  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.660   0.472   1.753  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.832  -1.070   1.392  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.218  -2.187   1.680  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.217  -4.444   2.536  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.119  -6.164   0.946  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.562  -5.600  -1.398  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.962  -1.376  -2.381  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.192  -0.459  -1.921  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   30
CONECT    5    6
CONECT    6    7    7   29
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   28
CONECT   10   11   22   33
CONECT   11   12   12   21
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   20
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   36
CONECT   20   21   21   37
CONECT   21   38
CONECT   22   23   23   27
CONECT   23   24   39
CONECT   24   25   25   40
CONECT   25   26   41
CONECT   26   27   27   42
CONECT   28   29   29   43
CONECT   29   44
END

HMDB0256534
     RDKit          3D
Picosulfuric acid
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.4170    2.9847    0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    2.4345   -0.2412 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6547    2.4954   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    3.3649    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    0.8442    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.3313   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    0.4895    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.0341    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.7082   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.2832   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.3408   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.6016   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.4780   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.4501   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.3179    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.8212    0.8175 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2667    4.7281    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    3.6261    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    4.4132    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    0.5278    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.3556    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -2.6313   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.9490    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.2446    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -5.1626    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -4.8392   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -3.5871   -1.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.8513   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.3373   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    4.3309    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.0206    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.1068    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.4293   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.6239   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    2.2009   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    5.3898   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.4719    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -1.0696    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -2.1867    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -4.4441    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.1644    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -5.6003   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.3756   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -0.4591   -1.9206 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
 21 11  1  0
 27 22  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 28 43  1  0
 29 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Picosulfate	Generator
Picosulphate	Generator
Picosulphuric acid	Generator
{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonate	Generator
{4-[(pyridin-2-yl)[4-(sulphooxy)phenyl]methyl]phenyl}oxidanesulphonate	Generator
{4-[(pyridin-2-yl)[4-(sulphooxy)phenyl]methyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₁₅NO₈S₂

Average Molecular Weight

437.44

Monoisotopic Molecular Weight

437.023908795

IUPAC Name

{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid

Traditional Name

(4-{pyridin-2-yl[4-(sulfooxy)phenyl]methyl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

InChI Key

UJIDKYTZIQTXPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylsulfate
Arylsulfate
Phenoxy compound
Pyridine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.05	ALOGPS
logP	-1.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	4.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.83 m³·mol⁻¹	ChemAxon
Polarizability	40.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.946	30932474
DeepCCS	[M-H]-	189.588	30932474
DeepCCS	[M-2H]-	222.765	30932474
DeepCCS	[M+Na]+	198.04	30932474
AllCCS	[M+H]+	197.9	32859911
AllCCS	[M+H-H2O]+	195.3	32859911
AllCCS	[M+NH4]+	200.3	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Picosulfuric acid	OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1	6272.3	Standard polar	33892256
Picosulfuric acid	OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1	2908.4	Standard non polar	33892256
Picosulfuric acid	OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1	3661.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Picosulfuric acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C1	3610.7	Semi standard non polar	33892256
Picosulfuric acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C1	3332.1	Standard non polar	33892256
Picosulfuric acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C1	5438.3	Standard polar	33892256
Picosulfuric acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C2=CC=CC=N2)C=C1	3514.8	Semi standard non polar	33892256
Picosulfuric acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C2=CC=CC=N2)C=C1	3449.5	Standard non polar	33892256
Picosulfuric acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C2=CC=CC=N2)C=C1	5073.0	Standard polar	33892256
Picosulfuric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C1	3863.8	Semi standard non polar	33892256
Picosulfuric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C1	3594.7	Standard non polar	33892256
Picosulfuric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C1	5339.2	Standard polar	33892256
Picosulfuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C2=CC=CC=N2)C=C1	3933.8	Semi standard non polar	33892256
Picosulfuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C2=CC=CC=N2)C=C1	3982.9	Standard non polar	33892256
Picosulfuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C2=CC=CC=N2)C=C1	4946.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Picosulfuric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-1259100000-7e6ee977bb3caa1ed5f2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picosulfuric 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 - Picosulfuric acid 10V, Positive-QTOF	splash10-000i-0000900000-783cccae61b185ca288a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picosulfuric acid 20V, Positive-QTOF	splash10-052r-1039800000-f2bc3ee5b9112a53641f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picosulfuric acid 40V, Positive-QTOF	splash10-0fba-5198300000-7d73c6fadd6234d4ba6a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picosulfuric acid 10V, Negative-QTOF	splash10-000i-0000900000-20d59cbe29f4e02ce7d3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picosulfuric acid 20V, Negative-QTOF	splash10-0a4r-0039400000-070acf6d9868f5b5a13c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picosulfuric acid 40V, Negative-QTOF	splash10-00ai-7096000000-d5cfeb4dccff22c7ace1	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

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

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

DB09268

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Picosulfuric acid (HMDB0256534)

MOL for HMDB0256534 (Picosulfuric acid)

3D MOL for HMDB0256534 (Picosulfuric acid)

3D SDF for HMDB0256534 (Picosulfuric acid)

3D-SDF for HMDB0256534 (Picosulfuric acid)

PDB for HMDB0256534 (Picosulfuric acid)

3D PDB for HMDB0256534 (Picosulfuric acid)

SMILES for HMDB0256534 (Picosulfuric acid)

INCHI for HMDB0256534 (Picosulfuric acid)

Structure for HMDB0256534 (Picosulfuric acid)

3D Structure for HMDB0256534 (Picosulfuric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra