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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:26:57 UTC

Update Date

2021-09-26 23:02:59 UTC

HMDB ID

HMDB0251143

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Succinyldisalicylic acid

Description

Succinyldisalicylic acid, also known as diaspirin, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Succinyldisalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Succinyldisalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Succinyldisalicylic 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

  Mrv1652309112110272D          

 26 27  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0251143
     RDKit          3D
Succinyldisalicylic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.4373    0.6629   -2.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.4587   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.2174   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    0.0000   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.2407   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.2454   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.4785    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.7047    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.9552    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -2.2040    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -1.1338    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1455    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    0.3684    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    1.7246    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    2.6868    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    1.9315    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.4662   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.7017   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    1.9738    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    2.1517    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    1.0880    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093   -0.1796   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -0.3560   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -1.7078   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -1.9015   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.8006   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    1.0865   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.6418   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8519    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -0.8826    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -2.7954    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -3.2190    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.3223    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.9486    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    2.8000    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    2.8147    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    3.1578    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131    1.2740    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -1.0333   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -3.7085    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 13  8  1  0
 23 18  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 26 40  1  0
M  END

  Mrv1652309112110272D          

 26 27  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251143

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1OC(=O)CCC(=O)OC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
PREOBXYMXLETCA-UHFFFAOYSA-N

> <FORMULA>
C18H14O8

> <MOLECULAR_WEIGHT>
358.302

> <EXACT_MASS>
358.068867411

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.952654213702665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.524387858

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.715044895309744

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1129849040018804

> <JCHEM_PKA_STRONGEST_BASIC>
-6.888610217909543

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
87.14280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251143
     RDKit          3D
Succinyldisalicylic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.4373    0.6629   -2.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.4587   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.2174   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    0.0000   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.2407   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.2454   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.4785    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.7047    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.9552    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -2.2040    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -1.1338    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1455    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    0.3684    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    1.7246    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    2.6868    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    1.9315    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.4662   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.7017   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    1.9738    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    2.1517    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    1.0880    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093   -0.1796   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -0.3560   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -1.7078   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -1.9015   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.8006   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    1.0865   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.6418   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8519    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -0.8826    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -2.7954    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -3.2190    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.3223    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.9486    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    2.8000    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    2.8147    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    3.1578    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131    1.2740    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -1.0333   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -3.7085    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 13  8  1  0
 23 18  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 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      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0251143
HETATM    1  O1  UNL     1      -2.437   0.663  -2.346  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.764   0.459  -1.301  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.307   0.217  -1.468  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.288   0.000  -0.098  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.728  -0.241  -0.235  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.289  -0.245  -1.366  1.00  0.00           O  
HETATM    7  O3  UNL     1       2.572  -0.478   0.854  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.935  -0.705   0.704  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.483  -1.955   0.529  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.817  -2.204   0.379  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.690  -1.134   0.403  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.181   0.146   0.577  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.820   0.368   0.727  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.317   1.725   0.908  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.126   2.687   0.928  1.00  0.00           O  
HETATM   16  O5  UNL     1       2.949   1.932   1.057  1.00  0.00           O  
HETATM   17  O6  UNL     1      -2.391   0.466  -0.059  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.759   0.702  -0.010  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.297   1.974   0.111  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.663   2.152   0.155  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.547   1.088   0.082  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.009  -0.180  -0.038  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.645  -0.356  -0.082  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.081  -1.708  -0.211  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.840  -1.901  -0.254  1.00  0.00           O  
HETATM   26  O8  UNL     1      -4.912  -2.801  -0.287  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.176   1.087  -1.987  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.190  -0.642  -2.128  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.044   0.852   0.552  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.246  -0.883   0.337  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.780  -2.795   0.512  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.212  -3.219   0.242  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.754  -1.322   0.285  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.912   0.949   0.588  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.650   2.800   1.448  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.639   2.815   0.169  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.082   3.158   0.251  1.00  0.00           H  
HETATM   38  H12 UNL     1      -7.613   1.274   0.121  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.673  -1.033  -0.098  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.626  -3.708   0.048  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   35
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   36
CONECT   20   21   21   37
CONECT   21   22   38
CONECT   22   23   23   39
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   40
END

HMDB0251143
     RDKit          3D
Succinyldisalicylic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.4373    0.6629   -2.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.4587   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.2174   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    0.0000   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.2407   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.2454   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.4785    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.7047    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.9552    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -2.2040    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -1.1338    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1455    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    0.3684    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    1.7246    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    2.6868    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    1.9315    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.4662   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.7017   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    1.9738    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    2.1517    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    1.0880    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093   -0.1796   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -0.3560   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -1.7078   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -1.9015   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.8006   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    1.0865   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.6418   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8519    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -0.8826    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -2.7954    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -3.2190    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.3223    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.9486    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    2.8000    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    2.8147    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    3.1578    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131    1.2740    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -1.0333   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -3.7085    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 13  8  1  0
 23 18  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 26 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Succinyldisalicylate	Generator
2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoate	HMDB
Bis(O-carboxyphenyl)succinate	HMDB
Diaspirin	MeSH

Chemical Formula

C₁₈H₁₄O₈

Average Molecular Weight

358.302

Monoisotopic Molecular Weight

358.068867411

IUPAC Name

2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid

Traditional Name

2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1OC(=O)CCC(=O)OC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)

InChI Key

PREOBXYMXLETCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Acylsalicylic acid or derivatives
Acylsalicylic acid
Phenol ester
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxylic acid ester
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.19	ALOGPS
logP	2.52	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.14 m³·mol⁻¹	ChemAxon
Polarizability	33.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.896	30932474
DeepCCS	[M-H]-	171.537	30932474
DeepCCS	[M-2H]-	205.184	30932474
DeepCCS	[M+Na]+	180.412	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	182.9	32859911
AllCCS	[M+Na]+	183.7	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	178.8	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Succinyldisalicylic acid	OC(=O)C1=CC=CC=C1OC(=O)CCC(=O)OC1=CC=CC=C1C(O)=O	4713.7	Standard polar	33892256
Succinyldisalicylic acid	OC(=O)C1=CC=CC=C1OC(=O)CCC(=O)OC1=CC=CC=C1C(O)=O	2641.0	Standard non polar	33892256
Succinyldisalicylic acid	OC(=O)C1=CC=CC=C1OC(=O)CCC(=O)OC1=CC=CC=C1C(O)=O	2965.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyldisalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0901000000-3e7a7a4ca5829e755c72	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyldisalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyldisalicylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyldisalicylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyldisalicylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyldisalicylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyldisalicylic acid 10V, Positive-QTOF	splash10-00du-1569000000-2a19fb7713850f715bcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyldisalicylic acid 20V, Positive-QTOF	splash10-0fk9-0987000000-a174922487003d0e5880	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyldisalicylic acid 40V, Positive-QTOF	splash10-00di-0910000000-8e446088eb200f66e3d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyldisalicylic acid 10V, Negative-QTOF	splash10-0909-1339000000-f22af8aca89f7c225213	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyldisalicylic acid 20V, Negative-QTOF	splash10-014l-2791000000-742da1b264f7e7e9194a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyldisalicylic acid 40V, Negative-QTOF	splash10-002g-7950000000-92021848a067fa385363	2021-10-12	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

58553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65042

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 Succinyldisalicylic acid (HMDB0251143)

MOL for HMDB0251143 (Succinyldisalicylic acid)

3D MOL for HMDB0251143 (Succinyldisalicylic acid)

3D SDF for HMDB0251143 (Succinyldisalicylic acid)

3D-SDF for HMDB0251143 (Succinyldisalicylic acid)

PDB for HMDB0251143 (Succinyldisalicylic acid)

3D PDB for HMDB0251143 (Succinyldisalicylic acid)

SMILES for HMDB0251143 (Succinyldisalicylic acid)

INCHI for HMDB0251143 (Succinyldisalicylic acid)

Structure for HMDB0251143 (Succinyldisalicylic acid)

3D Structure for HMDB0251143 (Succinyldisalicylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra