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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:03:07 UTC

Update Date

2021-09-26 23:05:48 UTC

HMDB ID

HMDB0252908

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Golotimod

Description

Bestim, also known as gamma-glu-TRP, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Bestim. This compound has been identified in human blood as reported by (PMID: 31557052 ). Golotimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Golotimod 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

HMDB0252908
     RDKit          3D
Golotimod
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.0112   -0.6844   -0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.2039   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.5135    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -0.0962    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.7978    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.6957   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.4495    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.1239   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -1.7748    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.8386    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.6066    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.3170    2.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.7224    1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    1.6384    1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.8319    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    1.1297   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.2213   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.0014    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.1788   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.0521   -1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.6217   -2.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.2562   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609    1.8873   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    1.9291   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -1.7253   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -0.4000    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.7332   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -0.0127    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.6268    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.0063    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.3739    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    0.3000    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.9069   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -2.2076   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.6154    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -1.1026    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.6986    3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    2.2050    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    2.5300    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.2824   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.3233   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2150   -3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    2.8188   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 18 10  1  0
 18 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv1652309112113032D          

 24 25  0  0  0  0            999 V2000
    2.8974   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    3.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252908

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
CATMPQFFVNKDEY-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89085789919163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.0427799558710786

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.03776060707125

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9755306404636581

> <JCHEM_PKA_STRONGEST_BASIC>
9.312076211083765

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252908
     RDKit          3D
Golotimod
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.0112   -0.6844   -0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.2039   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.5135    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -0.0962    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.7978    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.6957   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.4495    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.1239   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -1.7748    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.8386    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.6066    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.3170    2.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.7224    1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    1.6384    1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.8319    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    1.1297   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.2213   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.0014    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.1788   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.0521   -1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.6217   -2.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.2562   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609    1.8873   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    1.9291   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -1.7253   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -0.4000    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.7332   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -0.0127    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.6268    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.0063    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.3739    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    0.3000    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.9069   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -2.2076   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.6154    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -1.1026    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.6986    3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    2.2050    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    2.5300    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.2824   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.3233   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2150   -3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    2.8188   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 18 10  1  0
 18 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.409  -3.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.902  -3.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.872  -2.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.348  -0.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.854  -0.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.884  -1.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.015   1.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.608   1.711   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.578   0.567   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.349   1.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.349   3.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.015   4.165   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.015   5.705   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.681   3.395   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       7.682   4.165   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.016   3.395   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.016   1.855   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.350   4.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.683   3.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.017   4.165   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.351   3.395   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.684   4.165   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.351   1.855   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      13.017   5.705   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0252908
HETATM    1  N1  UNL     1      -6.011  -0.684  -0.610  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.602  -0.204  -0.575  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.099  -0.513   0.800  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.693  -0.096   1.002  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.788  -0.798   0.081  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.206  -1.696  -0.659  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.421  -0.450   0.032  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.528  -1.124  -0.873  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.562  -1.775   0.011  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.287  -0.839   0.886  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.923  -0.607   2.224  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.740   0.317   2.753  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.641   0.722   1.838  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.666   1.638   1.932  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.436   1.832   0.807  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.177   1.130  -0.354  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.143   0.221  -0.412  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.353   0.001   0.687  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.043  -0.179  -1.863  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.777   1.052  -1.852  1.00  0.00           O  
HETATM   21  O3  UNL     1       1.868  -0.622  -2.885  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.585   1.256  -0.790  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.661   1.887  -0.838  1.00  0.00           O  
HETATM   24  O5  UNL     1      -3.398   1.929  -0.939  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.949  -1.725  -0.667  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.395  -0.400   0.316  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.094  -0.733  -1.388  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.796  -0.013   1.521  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.232  -1.627   0.936  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.534   1.006   0.937  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.447  -0.374   2.086  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.065   0.300   0.645  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.081  -1.907  -1.410  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.338  -2.208  -0.684  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.127  -2.615   0.586  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.107  -1.103   2.740  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.712   0.699   3.744  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.899   2.205   2.821  1.00  0.00           H  
HETATM   39  H15 UNL     1       6.242   2.530   0.826  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.788   1.282  -1.250  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.964  -0.323  -1.312  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.890  -0.215  -3.816  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.154   2.819  -0.537  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   22   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    6    7
CONECT    7    8   32
CONECT    8    9   19   33
CONECT    9   10   34   35
CONECT   10   11   11   18
CONECT   11   12   36
CONECT   12   13   37
CONECT   13   14   14   18
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   19   20   20   21
CONECT   21   42
CONECT   22   23   23   24
CONECT   24   43
END

HMDB0252908
     RDKit          3D
Golotimod
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.0112   -0.6844   -0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.2039   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.5135    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -0.0962    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.7978    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.6957   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.4495    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.1239   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -1.7748    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.8386    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.6066    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.3170    2.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.7224    1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    1.6384    1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.8319    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    1.1297   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.2213   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.0014    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.1788   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.0521   -1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.6217   -2.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.2562   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609    1.8873   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    1.9291   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -1.7253   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -0.4000    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.7332   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -0.0127    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.6268    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.0063    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.3739    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    0.3000    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.9069   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -2.2076   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.6154    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -1.1026    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.6986    3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    2.2050    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    2.5300    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.2824   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.3233   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2150   -3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    2.8188   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 18 10  1  0
 18 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
gamma-L-Glutamyl-L-tryptophan	MeSH
gamma-Glutamyl-tryptophan	MeSH
gamma-Glu-TRP	MeSH
gamma-Glutamyltryptophan	MeSH

Chemical Formula

C₁₆H₁₉N₃O₅

Average Molecular Weight

333.344

Monoisotopic Molecular Weight

333.132470724

IUPAC Name

2-amino-4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

Traditional Name

2-amino-4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)

InChI Key

CATMPQFFVNKDEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
N-acyl-amine
Dicarboxylic acid or derivatives
Substituted pyrrole
Fatty acyl
Benzenoid
Fatty amide
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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	-1.4	ALOGPS
logP	-2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.29 m³·mol⁻¹	ChemAxon
Polarizability	33.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	203.674	30932474
DeepCCS	[M+Na]+	179.239	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	177.6	32859911
AllCCS	[M+Na]+	178.3	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Golotimod	NC(CCC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	4460.7	Standard polar	33892256
Golotimod	NC(CCC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	2603.5	Standard non polar	33892256
Golotimod	NC(CCC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	3474.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Golotimod,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3192.4	Semi standard non polar	33892256
Golotimod,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3022.3	Standard non polar	33892256
Golotimod,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3889.5	Standard polar	33892256
Golotimod,3TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	3239.5	Semi standard non polar	33892256
Golotimod,3TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	3060.5	Standard non polar	33892256
Golotimod,3TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	4002.5	Standard polar	33892256
Golotimod,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3167.9	Semi standard non polar	33892256
Golotimod,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3071.8	Standard non polar	33892256
Golotimod,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4291.3	Standard polar	33892256
Golotimod,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3416.2	Semi standard non polar	33892256
Golotimod,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3204.5	Standard non polar	33892256
Golotimod,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4212.4	Standard polar	33892256
Golotimod,3TMS,isomer #13	C[Si](C)(C)N(C(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	3423.6	Semi standard non polar	33892256
Golotimod,3TMS,isomer #13	C[Si](C)(C)N(C(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	3174.1	Standard non polar	33892256
Golotimod,3TMS,isomer #13	C[Si](C)(C)N(C(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	4181.3	Standard polar	33892256
Golotimod,3TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O	3284.1	Semi standard non polar	33892256
Golotimod,3TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O	3136.7	Standard non polar	33892256
Golotimod,3TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O	4149.5	Standard polar	33892256
Golotimod,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3174.9	Semi standard non polar	33892256
Golotimod,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3046.3	Standard non polar	33892256
Golotimod,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4287.6	Standard polar	33892256
Golotimod,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3148.6	Semi standard non polar	33892256
Golotimod,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3000.0	Standard non polar	33892256
Golotimod,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4228.5	Standard polar	33892256
Golotimod,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3379.6	Semi standard non polar	33892256
Golotimod,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3122.2	Standard non polar	33892256
Golotimod,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4073.3	Standard polar	33892256
Golotimod,3TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3232.6	Semi standard non polar	33892256
Golotimod,3TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3083.5	Standard non polar	33892256
Golotimod,3TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4067.1	Standard polar	33892256
Golotimod,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	3246.6	Semi standard non polar	33892256
Golotimod,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	3040.5	Standard non polar	33892256
Golotimod,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	4009.4	Standard polar	33892256
Golotimod,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	3226.2	Semi standard non polar	33892256
Golotimod,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	3072.8	Standard non polar	33892256
Golotimod,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	4439.0	Standard polar	33892256
Golotimod,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3373.4	Semi standard non polar	33892256
Golotimod,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3124.3	Standard non polar	33892256
Golotimod,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4101.7	Standard polar	33892256
Golotimod,3TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3210.2	Semi standard non polar	33892256
Golotimod,3TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3109.5	Standard non polar	33892256
Golotimod,3TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4024.5	Standard polar	33892256
Golotimod,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3302.3	Semi standard non polar	33892256
Golotimod,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3129.0	Standard non polar	33892256
Golotimod,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3716.2	Standard polar	33892256
Golotimod,4TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3195.9	Semi standard non polar	33892256
Golotimod,4TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3134.3	Standard non polar	33892256
Golotimod,4TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3792.5	Standard polar	33892256
Golotimod,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3422.9	Semi standard non polar	33892256
Golotimod,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3253.9	Standard non polar	33892256
Golotimod,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3957.7	Standard polar	33892256
Golotimod,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3190.8	Semi standard non polar	33892256
Golotimod,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3101.8	Standard non polar	33892256
Golotimod,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3666.0	Standard polar	33892256
Golotimod,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3173.7	Semi standard non polar	33892256
Golotimod,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3052.9	Standard non polar	33892256
Golotimod,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3654.2	Standard polar	33892256
Golotimod,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3154.7	Semi standard non polar	33892256
Golotimod,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3063.8	Standard non polar	33892256
Golotimod,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4040.5	Standard polar	33892256
Golotimod,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3348.3	Semi standard non polar	33892256
Golotimod,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3167.6	Standard non polar	33892256
Golotimod,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3827.0	Standard polar	33892256
Golotimod,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3374.8	Semi standard non polar	33892256
Golotimod,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3211.4	Standard non polar	33892256
Golotimod,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3860.9	Standard polar	33892256
Golotimod,4TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3227.1	Semi standard non polar	33892256
Golotimod,4TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3115.1	Standard non polar	33892256
Golotimod,4TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3822.5	Standard polar	33892256
Golotimod,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3370.0	Semi standard non polar	33892256
Golotimod,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3217.4	Standard non polar	33892256
Golotimod,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3856.5	Standard polar	33892256
Golotimod,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3375.8	Semi standard non polar	33892256
Golotimod,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3169.8	Standard non polar	33892256
Golotimod,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3850.3	Standard polar	33892256
Golotimod,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3324.6	Semi standard non polar	33892256
Golotimod,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3157.7	Standard non polar	33892256
Golotimod,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3541.4	Standard polar	33892256
Golotimod,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3357.2	Semi standard non polar	33892256
Golotimod,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3214.6	Standard non polar	33892256
Golotimod,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3530.4	Standard polar	33892256
Golotimod,5TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3185.1	Semi standard non polar	33892256
Golotimod,5TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3130.5	Standard non polar	33892256
Golotimod,5TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3500.4	Standard polar	33892256
Golotimod,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3383.0	Semi standard non polar	33892256
Golotimod,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3237.0	Standard non polar	33892256
Golotimod,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3677.4	Standard polar	33892256
Golotimod,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3391.2	Semi standard non polar	33892256
Golotimod,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3237.0	Standard non polar	33892256
Golotimod,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3676.0	Standard polar	33892256
Golotimod,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3372.0	Semi standard non polar	33892256
Golotimod,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3237.8	Standard non polar	33892256
Golotimod,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3427.4	Standard polar	33892256
Golotimod,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3949.6	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3617.7	Standard non polar	33892256
Golotimod,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4031.5	Standard polar	33892256
Golotimod,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3944.8	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3615.3	Standard non polar	33892256
Golotimod,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4115.5	Standard polar	33892256
Golotimod,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3920.2	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3594.1	Standard non polar	33892256
Golotimod,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4329.0	Standard polar	33892256
Golotimod,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4156.1	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3715.6	Standard non polar	33892256
Golotimod,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4234.0	Standard polar	33892256
Golotimod,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4164.3	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3680.1	Standard non polar	33892256
Golotimod,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4221.5	Standard polar	33892256
Golotimod,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4024.3	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3649.1	Standard non polar	33892256
Golotimod,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4225.4	Standard polar	33892256
Golotimod,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3923.7	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3626.6	Standard non polar	33892256
Golotimod,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4315.2	Standard polar	33892256
Golotimod,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3859.2	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3560.0	Standard non polar	33892256
Golotimod,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4278.8	Standard polar	33892256
Golotimod,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4137.5	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.2	Standard non polar	33892256
Golotimod,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4135.1	Standard polar	33892256
Golotimod,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3995.1	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3658.1	Standard non polar	33892256
Golotimod,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4161.3	Standard polar	33892256
Golotimod,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3957.1	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3603.8	Standard non polar	33892256
Golotimod,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4118.9	Standard polar	33892256
Golotimod,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3940.1	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3620.5	Standard non polar	33892256
Golotimod,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4421.6	Standard polar	33892256
Golotimod,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4132.5	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3688.2	Standard non polar	33892256
Golotimod,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4157.2	Standard polar	33892256
Golotimod,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3964.7	Semi standard non polar	33892256
Golotimod,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3664.8	Standard non polar	33892256
Golotimod,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4128.0	Standard polar	33892256
Golotimod,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4260.0	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3849.5	Standard non polar	33892256
Golotimod,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3912.7	Standard polar	33892256
Golotimod,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4051.4	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3781.8	Standard non polar	33892256
Golotimod,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3995.5	Standard polar	33892256
Golotimod,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4322.1	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3844.7	Standard non polar	33892256
Golotimod,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4094.3	Standard polar	33892256
Golotimod,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4071.8	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3826.8	Standard non polar	33892256
Golotimod,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3917.2	Standard polar	33892256
Golotimod,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3996.3	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3742.2	Standard non polar	33892256
Golotimod,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3892.4	Standard polar	33892256
Golotimod,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3997.3	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.7	Standard non polar	33892256
Golotimod,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4162.6	Standard polar	33892256
Golotimod,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4253.3	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3813.0	Standard non polar	33892256
Golotimod,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3983.3	Standard polar	33892256
Golotimod,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4304.9	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3887.3	Standard non polar	33892256
Golotimod,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4012.7	Standard polar	33892256
Golotimod,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4077.9	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3791.2	Standard non polar	33892256
Golotimod,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4020.5	Standard polar	33892256
Golotimod,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4303.5	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3893.1	Standard non polar	33892256
Golotimod,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4007.8	Standard polar	33892256
Golotimod,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4276.4	Semi standard non polar	33892256
Golotimod,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3839.9	Standard non polar	33892256
Golotimod,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4006.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0016-9571000000-39840687f7f8044d6119	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Golotimod GC-MS (TBDMS_2_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 - Golotimod 10V, Positive-QTOF	splash10-053i-0396000000-47d925a4e185ff5473d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golotimod 20V, Positive-QTOF	splash10-052r-0940000000-3ce8bd0eb3cd76609b1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golotimod 40V, Positive-QTOF	splash10-001i-9700000000-ea6a85f1b30cbfb762ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golotimod 10V, Negative-QTOF	splash10-01q9-0139000000-95f278d77f67a4896fd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golotimod 20V, Negative-QTOF	splash10-00yi-3792000000-83cc25eec7508574da69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golotimod 40V, Negative-QTOF	splash10-016u-4900000000-9b49022e51e3a62c583c	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

3208421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3989307

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 Golotimod (HMDB0252908)

MOL for HMDB0252908 (Golotimod)

3D MOL for HMDB0252908 (Golotimod)

3D SDF for HMDB0252908 (Golotimod)

3D-SDF for HMDB0252908 (Golotimod)

PDB for HMDB0252908 (Golotimod)

3D PDB for HMDB0252908 (Golotimod)

SMILES for HMDB0252908 (Golotimod)

INCHI for HMDB0252908 (Golotimod)

Structure for HMDB0252908 (Golotimod)

3D Structure for HMDB0252908 (Golotimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra