Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:03:16 UTC

Update Date

2021-09-26 23:08:48 UTC

HMDB ID

HMDB0254668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methylthymol blue

Description

2-[({3-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxymethyl)amino]acetic acid 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 2-[({3-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxymethyl)amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylthymol blue is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylthymol blue 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


  Mrv1652309112116032D          

 53 56  0  0  0  0            999 V2000
    3.7439   -9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728  -10.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444  -11.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588  -11.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588  -12.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444  -12.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299  -12.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299  -11.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168  -10.9619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023  -10.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319  -11.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523  -10.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933  -10.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782  -10.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987  -10.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818  -10.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -9.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -8.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -8.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -8.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409   -7.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7970   -6.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463   -8.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903   -9.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547   -9.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343  -10.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397  -10.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487  -10.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836  -11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041  -11.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481  -12.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -6.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -5.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -5.3445    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 22 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

HMDB0254668
     RDKit          3D
Methylthymol blue
 97100  0  0  0  0  0  0  0  0999 V2000
    1.3808    1.6547   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.3034    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.8182   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.9266   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.1681   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.1657   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.5269   -2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    0.6799   -3.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    2.0618   -3.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730   -0.4285   -3.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    0.5987   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.9866   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    0.2912    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    0.2745    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    1.2907    1.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    2.6324    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    3.5594    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    4.7376    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9376    3.2438    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    0.8563    2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    0.7221    3.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -0.0798    4.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.4910    4.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -0.0786    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.3077    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.4814   -2.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.8528   -3.0116 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9497   -1.9793   -2.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -1.8986   -4.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -3.0133   -2.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -4.3093   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -4.9931   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.3306   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.0516   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -2.3569   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -2.0303    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -2.1350    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -3.4266    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -3.9329    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -4.0403    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -0.9262    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.0362    1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2528    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.5733    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    1.8145    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.4360    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    2.0943    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    2.1964   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    2.5066    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    3.3073    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    4.1467    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.8138    3.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    5.3148    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    2.2051   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    1.6519   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    2.2183    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.1469   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.4137   -4.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    2.2706   -3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    2.2438   -5.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    2.7994   -3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -1.1523   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152   -0.1570   -3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -1.1058   -4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597    1.1103   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -0.7167    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.4021    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    2.8160    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    2.9959    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773    3.3538   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9659    1.5024    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399   -0.1856    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    2.5190    4.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6587    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.1496    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -0.6060    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -4.7775   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -6.0227   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -4.9434   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.5976   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -2.9425   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -4.1398    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -3.1202   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -4.3799    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -4.7377   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -5.1696    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -3.6955    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -4.0168    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -1.9167    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    2.4430    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.6806    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    0.3520    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    1.6697    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    2.9694    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.4042   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    3.5784    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    6.1963    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 45 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 43  2  1  0
 35  4  1  0
 24  5  1  0
 35 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  6 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 16 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 49 94  1  0
 50 95  1  0
 50 96  1  0
 53 97  1  0
M  END


  Mrv1652309112116032D          

 53 56  0  0  0  0            999 V2000
    3.7439   -9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728  -10.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444  -11.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588  -11.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588  -12.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444  -12.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299  -12.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299  -11.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168  -10.9619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023  -10.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319  -11.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523  -10.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933  -10.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782  -10.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987  -10.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818  -10.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -9.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -8.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -8.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -8.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409   -7.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7970   -6.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463   -8.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903   -9.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547   -9.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343  -10.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397  -10.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487  -10.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836  -11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041  -11.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481  -12.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -6.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -5.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -5.3445    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 22 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254668

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C(CN(CC(O)=O)CC(O)=O)=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N2O13S/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)

> <INCHI_KEY>
KIHCHVIVBXSLBU-UHFFFAOYSA-N

> <FORMULA>
C37H44N2O13S

> <MOLECULAR_WEIGHT>
756.82

> <EXACT_MASS>
756.256410659

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.69549943284132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1lambda6-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
-0.46852120654907625

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.375573083862857

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9335584879763763

> <JCHEM_PKA_STRONGEST_BASIC>
7.578495662113665

> <JCHEM_POLAR_SURFACE_AREA>
239.51

> <JCHEM_REFRACTIVITY>
194.00460000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({3-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254668
     RDKit          3D
Methylthymol blue
 97100  0  0  0  0  0  0  0  0999 V2000
    1.3808    1.6547   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.3034    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.8182   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.9266   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.1681   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.1657   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.5269   -2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    0.6799   -3.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    2.0618   -3.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730   -0.4285   -3.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    0.5987   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.9866   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    0.2912    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    0.2745    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    1.2907    1.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    2.6324    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    3.5594    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    4.7376    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9376    3.2438    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    0.8563    2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    0.7221    3.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -0.0798    4.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.4910    4.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -0.0786    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.3077    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.4814   -2.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.8528   -3.0116 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9497   -1.9793   -2.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -1.8986   -4.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -3.0133   -2.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -4.3093   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -4.9931   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.3306   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.0516   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -2.3569   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -2.0303    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -2.1350    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -3.4266    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -3.9329    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -4.0403    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -0.9262    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.0362    1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2528    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.5733    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    1.8145    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.4360    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    2.0943    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    2.1964   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    2.5066    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    3.3073    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    4.1467    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.8138    3.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    5.3148    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    2.2051   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    1.6519   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    2.2183    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.1469   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.4137   -4.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    2.2706   -3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    2.2438   -5.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    2.7994   -3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -1.1523   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152   -0.1570   -3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -1.1058   -4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597    1.1103   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -0.7167    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.4021    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    2.8160    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    2.9959    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773    3.3538   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9659    1.5024    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399   -0.1856    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    2.5190    4.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6587    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.1496    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -0.6060    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -4.7775   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -6.0227   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -4.9434   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.5976   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -2.9425   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -4.1398    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -3.1202   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -4.3799    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -4.7377   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -5.1696    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -3.6955    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -4.0168    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -1.9167    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    2.4430    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.6806    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    0.3520    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    1.6697    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    2.9694    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.4042   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    3.5784    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    6.1963    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 45 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 43  2  1  0
 35  4  1  0
 24  5  1  0
 35 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  6 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 16 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 49 94  1  0
 50 95  1  0
 50 96  1  0
 53 97  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       6.989 -17.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.322 -16.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.322 -15.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.656 -14.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.990 -15.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.990 -16.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.656 -17.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.656 -19.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.976 -20.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.310 -21.493   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.310 -23.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.976 -23.803   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.642 -23.033   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.642 -21.493   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       7.498 -20.462   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       6.164 -19.692   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.593 -21.708   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.124 -19.055   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.188 -19.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.093 -20.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.624 -20.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.713 -19.195   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.345 -17.488   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814 -17.649   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.338 -16.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.972 -16.081   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      15.503 -15.920   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      16.130 -14.513   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.661 -14.352   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.288 -12.945   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.567 -15.598   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.409 -17.166   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.782 -18.572   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.251 -18.733   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.687 -19.818   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.584 -19.503   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.529 -21.386   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.061 -21.225   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.903 -22.793   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.323 -14.596   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.657 -15.366   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.323 -13.056   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.656 -13.056   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.989 -14.596   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       6.989 -13.056   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       5.655 -12.286   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.655 -10.746   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.321  -9.976   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.527  -9.514   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.322 -12.286   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.322 -10.746   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.989  -9.976   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.656  -9.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   18   19                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15    8                                                       
CONECT   19    8   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   22                                                            
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    4                                                            
CONECT   44    3   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0254668
HETATM    1  C1  UNL     1       1.381   1.655  -0.233  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.920   0.303   0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.284  -0.818  -0.300  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.195  -0.927  -1.224  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.047  -0.168  -1.037  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.685   0.166  -2.261  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.980   0.527  -2.302  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.776   0.680  -3.553  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.107   2.062  -3.959  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.773  -0.429  -3.684  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.759   0.599  -1.142  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.065   0.987  -1.299  1.00  0.00           O  
HETATM   13  C12 UNL     1      -3.171   0.291   0.075  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.978   0.275   1.325  1.00  0.00           C  
HETATM   15  N1  UNL     1      -4.968   1.291   1.379  1.00  0.00           N  
HETATM   16  C14 UNL     1      -4.623   2.632   1.417  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.774   3.559   1.236  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.714   4.738   1.711  1.00  0.00           O  
HETATM   19  O3  UNL     1      -6.938   3.244   0.559  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.110   0.856   2.158  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.925   0.722   3.600  1.00  0.00           C  
HETATM   22  O4  UNL     1      -6.654  -0.080   4.281  1.00  0.00           O  
HETATM   23  O5  UNL     1      -4.944   1.491   4.258  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.834  -0.079   0.085  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.091  -0.308   1.365  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.743  -0.481  -2.489  1.00  0.00           O  
HETATM   27  S1  UNL     1       1.617  -1.853  -3.012  1.00  0.00           S  
HETATM   28  O7  UNL     1       2.950  -1.979  -2.393  1.00  0.00           O  
HETATM   29  O8  UNL     1       1.682  -1.899  -4.505  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.444  -3.013  -2.406  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.200  -4.309  -2.767  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.791  -4.993  -2.142  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.521  -4.331  -1.140  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.263  -3.052  -0.803  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.261  -2.357  -1.442  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.889  -2.030   0.065  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.061  -2.135   0.754  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.619  -3.427   1.161  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.841  -3.933   0.482  1.00  0.00           C  
HETATM   40  C30 UNL     1       3.195  -4.040   2.454  1.00  0.00           C  
HETATM   41  C31 UNL     1       3.706  -0.926   1.125  1.00  0.00           C  
HETATM   42  O9  UNL     1       4.908  -1.036   1.821  1.00  0.00           O  
HETATM   43  C32 UNL     1       3.140   0.253   0.790  1.00  0.00           C  
HETATM   44  C33 UNL     1       3.722   1.573   1.190  1.00  0.00           C  
HETATM   45  N2  UNL     1       5.024   1.815   1.127  1.00  0.00           N  
HETATM   46  C34 UNL     1       6.258   1.436   1.466  1.00  0.00           C  
HETATM   47  C35 UNL     1       7.264   2.094   0.449  1.00  0.00           C  
HETATM   48  O10 UNL     1       6.907   2.196  -0.723  1.00  0.00           O  
HETATM   49  O11 UNL     1       8.471   2.507   0.924  1.00  0.00           O  
HETATM   50  C36 UNL     1       5.148   3.307   0.714  1.00  0.00           C  
HETATM   51  C37 UNL     1       4.687   4.147   1.845  1.00  0.00           C  
HETATM   52  O12 UNL     1       4.918   3.814   3.032  1.00  0.00           O  
HETATM   53  O13 UNL     1       3.985   5.315   1.579  1.00  0.00           O  
HETATM   54  H1  UNL     1       2.205   2.205  -0.786  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.544   1.652  -0.954  1.00  0.00           H  
HETATM   56  H3  UNL     1       1.049   2.218   0.652  1.00  0.00           H  
HETATM   57  H4  UNL     1      -1.130   0.147  -3.187  1.00  0.00           H  
HETATM   58  H5  UNL     1      -2.915   0.414  -4.371  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.210   2.271  -3.796  1.00  0.00           H  
HETATM   60  H7  UNL     1      -3.927   2.244  -5.017  1.00  0.00           H  
HETATM   61  H8  UNL     1      -3.497   2.799  -3.389  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.741  -1.152  -2.815  1.00  0.00           H  
HETATM   63  H10 UNL     1      -5.815  -0.157  -3.823  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.482  -1.106  -4.559  1.00  0.00           H  
HETATM   65  H12 UNL     1      -5.760   1.110  -0.682  1.00  0.00           H  
HETATM   66  H13 UNL     1      -4.507  -0.717   1.396  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.298   0.402   2.209  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.990   2.816   0.469  1.00  0.00           H  
HETATM   69  H16 UNL     1      -3.948   2.996   2.226  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.977   3.354  -0.460  1.00  0.00           H  
HETATM   71  H18 UNL     1      -6.966   1.502   1.939  1.00  0.00           H  
HETATM   72  H19 UNL     1      -6.340  -0.186   1.749  1.00  0.00           H  
HETATM   73  H20 UNL     1      -5.178   2.519   4.146  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.612   0.659   1.696  1.00  0.00           H  
HETATM   75  H22 UNL     1      -0.366  -1.150   1.296  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.775  -0.606   2.152  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.817  -4.777  -3.559  1.00  0.00           H  
HETATM   78  H25 UNL     1      -1.031  -6.023  -2.363  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.297  -4.943  -0.669  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.892  -2.598  -0.018  1.00  0.00           H  
HETATM   81  H28 UNL     1       1.365  -2.943  -0.215  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.817  -4.140   0.450  1.00  0.00           H  
HETATM   83  H30 UNL     1       5.279  -3.120  -0.134  1.00  0.00           H  
HETATM   84  H31 UNL     1       5.583  -4.380   1.158  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.600  -4.738  -0.233  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.396  -5.170   2.371  1.00  0.00           H  
HETATM   87  H34 UNL     1       3.696  -3.695   3.358  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.076  -4.017   2.560  1.00  0.00           H  
HETATM   89  H36 UNL     1       5.287  -1.917   2.045  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.111   2.443   0.787  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.369   1.681   2.314  1.00  0.00           H  
HETATM   92  H39 UNL     1       6.574   0.352   1.236  1.00  0.00           H  
HETATM   93  H40 UNL     1       6.613   1.670   2.481  1.00  0.00           H  
HETATM   94  H41 UNL     1       9.154   2.969   0.305  1.00  0.00           H  
HETATM   95  H42 UNL     1       4.470   3.404  -0.154  1.00  0.00           H  
HETATM   96  H43 UNL     1       6.133   3.578   0.474  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.109   6.196   2.027  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3   43
CONECT    3    4   36
CONECT    4    5   26   35
CONECT    5    6    6   24
CONECT    6    7   57
CONECT    7    8   11   11
CONECT    8    9   10   58
CONECT    9   59   60   61
CONECT   10   62   63   64
CONECT   11   12   13
CONECT   12   65
CONECT   13   14   24   24
CONECT   14   15   66   67
CONECT   15   16   20
CONECT   16   17   68   69
CONECT   17   18   18   19
CONECT   19   70
CONECT   20   21   71   72
CONECT   21   22   22   23
CONECT   23   73
CONECT   24   25
CONECT   25   74   75   76
CONECT   26   27
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   30   31   31   35
CONECT   31   32   77
CONECT   32   33   33   78
CONECT   33   34   79
CONECT   34   35   35   80
CONECT   36   37   37   81
CONECT   37   38   41
CONECT   38   39   40   82
CONECT   39   83   84   85
CONECT   40   86   87   88
CONECT   41   42   43   43
CONECT   42   89
CONECT   43   44
CONECT   44   45   90   91
CONECT   45   46   50
CONECT   46   47   92   93
CONECT   47   48   48   49
CONECT   49   94
CONECT   50   51   95   96
CONECT   51   52   52   53
CONECT   53   97
END

HMDB0254668
     RDKit          3D
Methylthymol blue
 97100  0  0  0  0  0  0  0  0999 V2000
    1.3808    1.6547   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.3034    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.8182   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.9266   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.1681   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.1657   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.5269   -2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    0.6799   -3.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    2.0618   -3.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730   -0.4285   -3.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    0.5987   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.9866   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    0.2912    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    0.2745    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    1.2907    1.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    2.6324    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    3.5594    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    4.7376    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9376    3.2438    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    0.8563    2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    0.7221    3.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -0.0798    4.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.4910    4.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -0.0786    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.3077    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.4814   -2.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.8528   -3.0116 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9497   -1.9793   -2.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -1.8986   -4.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -3.0133   -2.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -4.3093   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -4.9931   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.3306   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.0516   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -2.3569   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -2.0303    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -2.1350    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -3.4266    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -3.9329    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -4.0403    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -0.9262    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.0362    1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2528    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.5733    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    1.8145    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.4360    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    2.0943    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    2.1964   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    2.5066    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    3.3073    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    4.1467    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.8138    3.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    5.3148    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    2.2051   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    1.6519   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    2.2183    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.1469   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.4137   -4.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    2.2706   -3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    2.2438   -5.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    2.7994   -3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -1.1523   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152   -0.1570   -3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -1.1058   -4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597    1.1103   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -0.7167    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.4021    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    2.8160    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    2.9959    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773    3.3538   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9659    1.5024    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399   -0.1856    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    2.5190    4.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6587    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.1496    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -0.6060    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -4.7775   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -6.0227   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -4.9434   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.5976   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -2.9425   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -4.1398    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -3.1202   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -4.3799    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -4.7377   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -5.1696    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -3.6955    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -4.0168    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -1.9167    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    2.4430    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.6806    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    0.3520    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    1.6697    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    2.9694    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.4042   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    3.5784    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    6.1963    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 45 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 43  2  1  0
 35  4  1  0
 24  5  1  0
 35 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  6 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 16 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 49 94  1  0
 50 95  1  0
 50 96  1  0
 53 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({3-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxymethyl)amino]acetate	Generator
Methylthymol blue pentasodium salt	MeSH

Chemical Formula

C₃₇H₄₄N₂O₁₃S

Average Molecular Weight

756.82

Monoisotopic Molecular Weight

756.256410659

IUPAC Name

2-[({3-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1lambda6-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxymethyl)amino]acetic acid

Traditional Name

[({3-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C(CN(CC(O)=O)CC(O)=O)=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1C

InChI Identifier

InChI=1S/C37H44N2O13S/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)

InChI Key

KIHCHVIVBXSLBU-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
Alpha-amino acid
Alpha-amino acid or derivatives
P-cymene
Aromatic monoterpenoid
Benzofuranone
Bicyclic monoterpenoid
Monoterpenoid
Phthalide
Benzoxathiole
Cumene
Phenylpropane
Benzylamine
M-cresol
Phenylmethylamine
Toluene
Phenol
Aralkylamine
Benzenoid
Organosulfonic acid ester
Monocyclic benzene moiety
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.36	ALOGPS
logP	-0.47	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	7.58	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	239.51 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	194 m³·mol⁻¹	ChemAxon
Polarizability	76.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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-2H]-	289.061	30932474
DeepCCS	[M+Na]+	262.836	30932474
AllCCS	[M+H]+	259.5	32859911
AllCCS	[M+H-H2O]+	258.9	32859911
AllCCS	[M+NH4]+	260.1	32859911
AllCCS	[M+Na]+	260.2	32859911
AllCCS	[M-H]-	264.1	32859911
AllCCS	[M+Na-2H]-	268.1	32859911
AllCCS	[M+HCOO]-	272.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylthymol blue	CC(C)C1=C(O)C(CN(CC(O)=O)CC(O)=O)=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1C	7904.0	Standard polar	33892256
Methylthymol blue	CC(C)C1=C(O)C(CN(CC(O)=O)CC(O)=O)=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1C	4251.7	Standard non polar	33892256
Methylthymol blue	CC(C)C1=C(O)C(CN(CC(O)=O)CC(O)=O)=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C(CN(CC(O)=O)CC(O)=O)=C1C	5825.7	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 - Methylthymol blue GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylthymol blue GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylthymol blue GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylthymol blue GC-MS (TBDMS_1_2) - 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 - Methylthymol blue 10V, Positive-QTOF	splash10-0a4i-0000004900-c674fa793028289fbfab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylthymol blue 20V, Positive-QTOF	splash10-00dl-0000938100-ca42f0e79dc235ebec83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylthymol blue 40V, Positive-QTOF	splash10-0006-0000900000-7b6a3a7b43406d9f6aa8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylthymol blue 10V, Negative-QTOF	splash10-0bt9-1500002900-9d1b55c43101b711ac52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylthymol blue 20V, Negative-QTOF	splash10-0i03-1000019200-b6614c9e9bffea8131b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylthymol blue 40V, Negative-QTOF	splash10-01p6-9200111000-cae7360a0adacd4f9cb5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

65835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73038

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 Methylthymol blue (HMDB0254668)

MOL for HMDB0254668 (Methylthymol blue)

3D MOL for HMDB0254668 (Methylthymol blue)

3D SDF for HMDB0254668 (Methylthymol blue)

3D-SDF for HMDB0254668 (Methylthymol blue)

PDB for HMDB0254668 (Methylthymol blue)

3D PDB for HMDB0254668 (Methylthymol blue)

SMILES for HMDB0254668 (Methylthymol blue)

INCHI for HMDB0254668 (Methylthymol blue)

Structure for HMDB0254668 (Methylthymol blue)

3D Structure for HMDB0254668 (Methylthymol blue)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra