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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:08:03 UTC

Update Date

2021-09-26 23:07:46 UTC

HMDB ID

HMDB0254040

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leukadherin-1

Description

Leukadherin-1 belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on Leukadherin-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Leukadherin-1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Leukadherin-1 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


  Mrv1652309112115082D          

 29 32  0  0  0  0            999 V2000
   -1.1525   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -4.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -5.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -5.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -6.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -6.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -6.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -7.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -8.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -5.1370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -4.0975    0.0000 S   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

HMDB0254040
     RDKit          3D
Leukadherin-1
 44 47  0  0  0  0  0  0  0  0999 V2000
    9.1591    1.8661   -0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    0.9951    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776    0.3045    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    0.7087    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.3554   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    1.0963   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    0.1189    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.1547   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1022    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -1.0609    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.1011   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.2725   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    0.3483   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.0341    1.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.0045    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.6564    2.6533 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.0230   -0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    1.3627   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    0.1369    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8345    0.2023    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -0.8637    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -2.0334    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4385   -2.1421   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -1.0383   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.6814   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.6577   -2.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.3941   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362   -0.5401    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.2530    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609   -0.6599    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    2.1113   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.6475   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -1.7505    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.6602    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.4833   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    1.6172   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    2.1874    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    1.1466    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4233   -0.8605    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -2.9365    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -3.0531   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.1081   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -1.3032    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -0.7909    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 11 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
 27  8  1  0
 25 13  1  0
 24 19  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 28 43  1  0
 29 44  1  0
M  END


  Mrv1652309112115082D          

 29 32  0  0  0  0            999 V2000
   -1.1525   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -4.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -5.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -5.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -6.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -6.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -6.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -7.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -8.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -5.1370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -4.0975    0.0000 S   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254040

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)C=C1SC(=S)N(CC2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)

> <INCHI_KEY>
AEZGRQSLKVNPCI-UHFFFAOYSA-N

> <FORMULA>
C22H15NO4S2

> <MOLECULAR_WEIGHT>
421.49

> <EXACT_MASS>
421.044250315

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
43.611201076420514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.97303378

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.901307713502955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8883631725061205

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
118.38199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254040
     RDKit          3D
Leukadherin-1
 44 47  0  0  0  0  0  0  0  0999 V2000
    9.1591    1.8661   -0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    0.9951    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776    0.3045    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    0.7087    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.3554   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    1.0963   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    0.1189    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.1547   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1022    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -1.0609    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.1011   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.2725   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    0.3483   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.0341    1.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.0045    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.6564    2.6533 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.0230   -0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    1.3627   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    0.1369    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8345    0.2023    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -0.8637    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -2.0334    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4385   -2.1421   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -1.0383   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.6814   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.6577   -2.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.3941   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362   -0.5401    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.2530    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609   -0.6599    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    2.1113   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.6475   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -1.7505    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.6602    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.4833   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    1.6172   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    2.1874    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    1.1466    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4233   -0.8605    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -2.9365    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -3.0531   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.1081   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -1.3032    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -0.7909    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 11 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
 27  8  1  0
 25 13  1  0
 24 19  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 28 43  1  0
 29 44  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      -2.151  -3.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.818  -2.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.516  -3.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.516  -4.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.818  -5.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.151  -4.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.850  -5.679   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.850  -7.219   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.096  -8.124   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.560  -7.649   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.620  -9.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.525 -10.835   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.056 -10.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.826  -9.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.333  -9.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494 -11.192   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.087 -11.818   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.827 -11.962   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.161 -11.192   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.495 -11.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495 -13.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.161 -14.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.827 -13.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.828 -14.272   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.162 -13.502   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.828 -15.812   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       1.080  -9.589   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       0.604  -8.124   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      -0.861  -7.649   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   11   28                                                       
CONECT   28   27    8   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0254040
HETATM    1  O1  UNL     1       9.159   1.866  -0.495  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.674   0.995   0.252  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.478   0.305   1.162  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.244   0.709   0.157  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.416   1.355  -0.710  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.068   1.096  -0.810  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.519   0.119   0.022  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.090  -0.155  -0.079  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.454  -1.102   0.698  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.141  -1.061   0.314  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.009  -0.101  -0.676  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.232   0.273  -1.370  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.341   0.348  -0.670  1.00  0.00           C  
HETATM   14  S1  UNL     1      -1.512   0.034   1.108  1.00  0.00           S  
HETATM   15  C12 UNL     1      -3.023   1.005   1.273  1.00  0.00           C  
HETATM   16  S2  UNL     1      -3.536   1.656   2.653  1.00  0.00           S  
HETATM   17  N1  UNL     1      -3.571   1.023  -0.037  1.00  0.00           N  
HETATM   18  C13 UNL     1      -4.997   1.363  -0.259  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.835   0.137   0.011  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.834   0.202   0.979  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.639  -0.864   1.294  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.418  -2.033   0.602  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.439  -2.142  -0.364  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.649  -1.038  -0.650  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.698   0.681  -1.068  1.00  0.00           C  
HETATM   26  O3  UNL     1      -3.050   0.658  -2.314  1.00  0.00           O  
HETATM   27  O4  UNL     1       2.209   0.394  -0.856  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.336  -0.540   0.898  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.691  -0.253   0.971  1.00  0.00           C  
HETATM   30  H1  UNL     1       9.761  -0.660   1.034  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.860   2.111  -1.349  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.477   1.648  -1.519  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.904  -1.750   1.462  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.320  -1.660   0.693  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.252   0.483  -2.427  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.178   1.617  -1.315  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.309   2.187   0.409  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.981   1.147   1.508  1.00  0.00           H  
HETATM   39  H10 UNL     1      -8.423  -0.861   2.033  1.00  0.00           H  
HETATM   40  H11 UNL     1      -8.004  -2.937   0.780  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.244  -3.053  -0.921  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.863  -1.108  -1.417  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.911  -1.303   1.550  1.00  0.00           H  
HETATM   44  H15 UNL     1       7.307  -0.791   1.672  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5    5   29
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   28
CONECT    8    9    9   27
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   27
CONECT   12   13   13   35
CONECT   13   14   25
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   25
CONECT   18   19   36   37
CONECT   19   20   20   24
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   24   41
CONECT   24   42
CONECT   25   26   26
CONECT   28   29   29   43
CONECT   29   44
END

HMDB0254040
     RDKit          3D
Leukadherin-1
 44 47  0  0  0  0  0  0  0  0999 V2000
    9.1591    1.8661   -0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    0.9951    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776    0.3045    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    0.7087    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.3554   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    1.0963   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    0.1189    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.1547   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1022    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -1.0609    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.1011   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.2725   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    0.3483   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.0341    1.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.0045    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.6564    2.6533 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    1.0230   -0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    1.3627   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    0.1369    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8345    0.2023    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -0.8637    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -2.0334    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4385   -2.1421   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -1.0383   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.6814   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.6577   -2.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.3941   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362   -0.5401    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.2530    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609   -0.6599    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    2.1113   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.6475   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -1.7505    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.6602    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.4833   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    1.6172   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    2.1874    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    1.1466    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4233   -0.8605    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -2.9365    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -3.0531   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.1081   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -1.3032    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -0.7909    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 11 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
 27  8  1  0
 25 13  1  0
 24 19  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 28 43  1  0
 29 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₅NO₄S₂

Average Molecular Weight

421.49

Monoisotopic Molecular Weight

421.044250315

IUPAC Name

4-{5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid

Traditional Name

4-{5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)C=C1SC(=S)N(CC2=CC=CC=C2)C1=O

InChI Identifier

InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)

InChI Key

AEZGRQSLKVNPCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Thiazolidinethione
Cyclic dithiocarbamic acid ester
Furan
Thiazolidine
Dithiocarbamic acid ester
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.45	ALOGPS
logP	4.97	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.38 m³·mol⁻¹	ChemAxon
Polarizability	43.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.001	30932474
DeepCCS	[M-H]-	189.643	30932474
DeepCCS	[M-2H]-	223.466	30932474
DeepCCS	[M+Na]+	198.694	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leukadherin-1	OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)C=C1SC(=S)N(CC2=CC=CC=C2)C1=O	6348.1	Standard polar	33892256
Leukadherin-1	OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)C=C1SC(=S)N(CC2=CC=CC=C2)C1=O	3719.7	Standard non polar	33892256
Leukadherin-1	OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)C=C1SC(=S)N(CC2=CC=CC=C2)C1=O	4161.5	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 - Leukadherin-1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9123300000-bf25f0895dab0678032c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukadherin-1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukadherin-1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukadherin-1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Leukadherin-1 10V, Positive-QTOF	splash10-00di-0000900000-f285cf3c003034a8ba6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukadherin-1 20V, Positive-QTOF	splash10-006x-9021600000-68a3d99197003de1d920	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukadherin-1 40V, Positive-QTOF	splash10-0a6u-6895300000-9c83272dd85103a96f3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukadherin-1 10V, Negative-QTOF	splash10-00fr-0004900000-9d3ebb77bb51c4885e90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukadherin-1 20V, Negative-QTOF	splash10-00fr-0009800000-7b0e1d381b72329fe840	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukadherin-1 40V, Negative-QTOF	splash10-0udi-1429200000-ea698b8329e195644e73	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

1136976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1357191

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 Leukadherin-1 (HMDB0254040)

MOL for HMDB0254040 (Leukadherin-1)

3D MOL for HMDB0254040 (Leukadherin-1)

3D SDF for HMDB0254040 (Leukadherin-1)

3D-SDF for HMDB0254040 (Leukadherin-1)

PDB for HMDB0254040 (Leukadherin-1)

3D PDB for HMDB0254040 (Leukadherin-1)

SMILES for HMDB0254040 (Leukadherin-1)

INCHI for HMDB0254040 (Leukadherin-1)

Structure for HMDB0254040 (Leukadherin-1)

3D Structure for HMDB0254040 (Leukadherin-1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra