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Showing metabocard for Taltirelin (HMDB0258702)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:24:02 UTC
Update Date2021-09-26 23:15:49 UTC
HMDB IDHMDB0258702
Secondary Accession NumbersNone
Metabolite Identification
Common NameTaltirelin
Description2-hydroxy-N-{1-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyrimidine-4-carboximidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-hydroxy-N-{1-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyrimidine-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Taltirelin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Taltirelin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258702 (Taltirelin)


  Mrv1652309112122242D          

 29 31  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258702 (Taltirelin)

HMDB0258702
     RDKit          3D
Taltirelin
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.3807    1.1331   -2.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    1.0628   -2.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.8104   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    0.6382   -0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.7387   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.4395   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.8220   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.6599   -2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.2467   -0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.5048    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.7794    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    1.9748    2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    2.9069    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    3.8202    2.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    3.4441    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    2.3412    3.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -0.5587   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.9930   -1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.1821    0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.9432    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -1.9889    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -2.2830    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -2.1796   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -3.4788   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -4.5661   -0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -3.5693    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    1.1466   -2.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.2405   -3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    1.4621   -4.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    0.1360   -3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892    1.4763   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.8751   -3.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.7110   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.0308    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.6468   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -0.4387    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.4422   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.1089    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    1.0336    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.9661    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    3.9881    4.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.8340    4.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.0814    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -1.0467    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928   -1.6704    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -2.8807    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -3.3175    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.5345    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.8452   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -4.5948   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -5.4649   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    1.6070   -3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 16 12  1  0
 23 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
M  END
Download

3D SDF for HMDB0258702 (Taltirelin)


  Mrv1652309112122242D          

 29 31  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258702

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)CC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)

> <INCHI_KEY>
LQZAIAZUDWIVPM-UHFFFAOYSA-N

> <FORMULA>
C17H23N7O5

> <MOLECULAR_WEIGHT>
405.415

> <EXACT_MASS>
405.176066869

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42710475137929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-3.677751098

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.013910811203392

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31871388418466

> <JCHEM_PKA_STRONGEST_BASIC>
6.742998336417332

> <JCHEM_POLAR_SURFACE_AREA>
170.59

> <JCHEM_REFRACTIVITY>
98.13989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258702 (Taltirelin)

HMDB0258702
     RDKit          3D
Taltirelin
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.3807    1.1331   -2.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    1.0628   -2.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.8104   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    0.6382   -0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.7387   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.4395   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.8220   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.6599   -2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.2467   -0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.5048    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.7794    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    1.9748    2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    2.9069    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    3.8202    2.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    3.4441    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    2.3412    3.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -0.5587   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.9930   -1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.1821    0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.9432    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -1.9889    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -2.2830    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -2.1796   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -3.4788   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -4.5661   -0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -3.5693    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    1.1466   -2.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.2405   -3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    1.4621   -4.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    0.1360   -3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892    1.4763   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.8751   -3.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.7110   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.0308    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.6468   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -0.4387    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.4422   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.1089    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    1.0336    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.9661    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    3.9881    4.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.8340    4.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.0814    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -1.0467    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928   -1.6704    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -2.8807    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -3.3175    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.5345    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.8452   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -4.5948   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -5.4649   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    1.6070   -3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 16 12  1  0
 23 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
M  END
Download

PDB for HMDB0258702 (Taltirelin)

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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.496   9.232   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.002   9.552   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.772   8.218   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.742   7.074   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       5.335   3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.089   2.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.565   0.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.105   0.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.581   2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.045   2.651   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.365   4.157   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       9.190   1.620   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END
Download

3D PDB for HMDB0258702 (Taltirelin)

COMPND    HMDB0258702
HETATM    1  C1  UNL     1       6.381   1.133  -2.776  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.978   1.063  -2.446  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.612   0.810  -1.100  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.519   0.638  -0.253  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.208   0.739  -0.641  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.275   0.440  -1.798  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.910   0.822  -1.343  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.269   1.660  -2.038  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.392   0.247  -0.175  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.919   0.505   0.411  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.884   0.779   1.849  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.070   1.975   2.210  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.589   2.907   1.468  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.204   3.820   2.251  1.00  0.00           N  
HETATM   15  C10 UNL     1       0.917   3.444   3.508  1.00  0.00           C  
HETATM   16  N4  UNL     1       0.155   2.341   3.509  1.00  0.00           N  
HETATM   17  C11 UNL     1      -1.797  -0.559  -0.081  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.458  -0.993  -1.256  1.00  0.00           O  
HETATM   19  N5  UNL     1      -2.929  -1.182   0.493  1.00  0.00           N  
HETATM   20  C12 UNL     1      -3.488  -0.943   1.763  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.572  -1.989   1.956  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.977  -2.283   0.516  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.677  -2.180  -0.231  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.941  -3.479  -0.286  1.00  0.00           C  
HETATM   25  N6  UNL     1      -3.520  -4.566  -0.942  1.00  0.00           N  
HETATM   26  O4  UNL     1      -1.820  -3.569   0.255  1.00  0.00           O  
HETATM   27  N7  UNL     1       2.619   1.147  -2.994  1.00  0.00           N  
HETATM   28  C17 UNL     1       3.966   1.240  -3.443  1.00  0.00           C  
HETATM   29  O5  UNL     1       4.279   1.462  -4.621  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.810   0.136  -3.045  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.989   1.476  -1.890  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.608   1.875  -3.582  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.869   1.711  -0.206  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.023  -0.031   0.119  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.297  -0.647  -2.029  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.969  -0.439   0.358  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.279   1.442  -0.142  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.570  -0.109   2.456  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.917   1.034   2.196  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.641   2.966   0.398  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.273   3.988   4.371  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.212   1.834   4.339  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.983   0.081   1.828  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.738  -1.047   2.604  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.393  -1.670   2.594  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.034  -2.881   2.393  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.377  -3.318   0.514  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.716  -1.535   0.207  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.847  -1.845  -1.293  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.786  -4.595  -1.963  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.735  -5.465  -0.428  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.883   1.607  -3.561  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   28
CONECT    3    4    4    5
CONECT    5    6   33   34
CONECT    6    7   27   35
CONECT    7    8    8    9
CONECT    9   10   36
CONECT   10   11   17   37
CONECT   11   12   38   39
CONECT   12   13   13   16
CONECT   13   14   40
CONECT   14   15   15
CONECT   15   16   41
CONECT   16   42
CONECT   17   18   18   19
CONECT   19   20   23
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   49
CONECT   24   25   26   26
CONECT   25   50   51
CONECT   27   28   52
CONECT   28   29   29
END
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SMILES for HMDB0258702 (Taltirelin)

CN1C(=O)CC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O
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INCHI for HMDB0258702 (Taltirelin)

InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-N-{1-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyrimidine-4-carboximidateGenerator
Chemical FormulaC17H23N7O5
Average Molecular Weight405.415
Monoisotopic Molecular Weight405.176066869
IUPAC NameN-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
Traditional NameN-[1-(2-carbamoylpyrrolidin-1-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
CAS Registry NumberNot Available
SMILES
CN1C(=O)CC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O
InChI Identifier
InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)
InChI KeyLQZAIAZUDWIVPM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Histidine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acyl urea
  • Pyrimidone
  • Ureide
  • 1,3-diazinane
  • Pyrimidine
  • Azole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Heteroaromatic compound
  • Dicarboximide
  • Imidazole
  • Urea
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Primary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.2ALOGPS
logP-3.7ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)11.32ChemAxon
pKa (Strongest Basic)6.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area170.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.14 m³·mol⁻¹ChemAxon
Polarizability38.43 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+191.57530932474
DeepCCS[M-H]-189.20330932474
DeepCCS[M-2H]-223.50830932474
DeepCCS[M+Na]+198.83730932474
AllCCS[M+H]+192.432859911
AllCCS[M+H-H2O]+190.032859911
AllCCS[M+NH4]+194.732859911
AllCCS[M+Na]+195.332859911
AllCCS[M-H]-192.132859911
AllCCS[M+Na-2H]-191.932859911
AllCCS[M+HCOO]-191.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TaltirelinCN1C(=O)CC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O4168.6Standard polar33892256
TaltirelinCN1C(=O)CC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O3339.0Standard non polar33892256
TaltirelinCN1C(=O)CC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O4148.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Taltirelin,1TMS,isomer #1CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O3796.7Semi standard non polar33892256
Taltirelin,1TMS,isomer #1CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O3685.5Standard non polar33892256
Taltirelin,1TMS,isomer #1CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O6193.0Standard polar33892256
Taltirelin,1TMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O3548.9Semi standard non polar33892256
Taltirelin,1TMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O3564.2Standard non polar33892256
Taltirelin,1TMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O6148.3Standard polar33892256
Taltirelin,1TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O3741.1Semi standard non polar33892256
Taltirelin,1TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O3539.9Standard non polar33892256
Taltirelin,1TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O6408.1Standard polar33892256
Taltirelin,1TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O3865.6Semi standard non polar33892256
Taltirelin,1TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O3656.7Standard non polar33892256
Taltirelin,1TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O6485.3Standard polar33892256
Taltirelin,2TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O3678.9Semi standard non polar33892256
Taltirelin,2TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O3606.6Standard non polar33892256
Taltirelin,2TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O5922.8Standard polar33892256
Taltirelin,2TMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O3857.0Semi standard non polar33892256
Taltirelin,2TMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O3696.4Standard non polar33892256
Taltirelin,2TMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O6029.6Standard polar33892256
Taltirelin,2TMS,isomer #3CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O3801.7Semi standard non polar33892256
Taltirelin,2TMS,isomer #3CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O3697.9Standard non polar33892256
Taltirelin,2TMS,isomer #3CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O5904.2Standard polar33892256
Taltirelin,2TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O3544.1Semi standard non polar33892256
Taltirelin,2TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O3645.4Standard non polar33892256
Taltirelin,2TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O5534.5Standard polar33892256
Taltirelin,2TMS,isomer #5CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O3477.6Semi standard non polar33892256
Taltirelin,2TMS,isomer #5CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O3528.0Standard non polar33892256
Taltirelin,2TMS,isomer #5CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O5913.7Standard polar33892256
Taltirelin,2TMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O3649.9Semi standard non polar33892256
Taltirelin,2TMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O3634.1Standard non polar33892256
Taltirelin,2TMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O5963.0Standard polar33892256
Taltirelin,2TMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O3801.0Semi standard non polar33892256
Taltirelin,2TMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O3610.2Standard non polar33892256
Taltirelin,2TMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O6247.5Standard polar33892256
Taltirelin,3TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O3743.2Semi standard non polar33892256
Taltirelin,3TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O3671.3Standard non polar33892256
Taltirelin,3TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O5680.9Standard polar33892256
Taltirelin,3TMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O3674.3Semi standard non polar33892256
Taltirelin,3TMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O3634.0Standard non polar33892256
Taltirelin,3TMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O5549.5Standard polar33892256
Taltirelin,3TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3462.5Semi standard non polar33892256
Taltirelin,3TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3600.3Standard non polar33892256
Taltirelin,3TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O5168.0Standard polar33892256
Taltirelin,3TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O3856.6Semi standard non polar33892256
Taltirelin,3TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O3740.1Standard non polar33892256
Taltirelin,3TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O5658.5Standard polar33892256
Taltirelin,3TMS,isomer #5CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O3631.6Semi standard non polar33892256
Taltirelin,3TMS,isomer #5CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O3693.5Standard non polar33892256
Taltirelin,3TMS,isomer #5CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O5282.5Standard polar33892256
Taltirelin,3TMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3575.1Semi standard non polar33892256
Taltirelin,3TMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3682.0Standard non polar33892256
Taltirelin,3TMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O5180.9Standard polar33892256
Taltirelin,3TMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O3607.5Semi standard non polar33892256
Taltirelin,3TMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O3632.5Standard non polar33892256
Taltirelin,3TMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O5661.7Standard polar33892256
Taltirelin,4TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O3781.7Semi standard non polar33892256
Taltirelin,4TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O3721.4Standard non polar33892256
Taltirelin,4TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O5286.8Standard polar33892256
Taltirelin,4TMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3599.3Semi standard non polar33892256
Taltirelin,4TMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3702.3Standard non polar33892256
Taltirelin,4TMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O4924.4Standard polar33892256
Taltirelin,4TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3547.4Semi standard non polar33892256
Taltirelin,4TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3661.7Standard non polar33892256
Taltirelin,4TMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O4802.5Standard polar33892256
Taltirelin,4TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3687.8Semi standard non polar33892256
Taltirelin,4TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3760.1Standard non polar33892256
Taltirelin,4TMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O4928.7Standard polar33892256
Taltirelin,5TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3703.9Semi standard non polar33892256
Taltirelin,5TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O3789.2Standard non polar33892256
Taltirelin,5TMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O4613.4Standard polar33892256
Taltirelin,1TBDMS,isomer #1CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O4062.7Semi standard non polar33892256
Taltirelin,1TBDMS,isomer #1CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O3883.4Standard non polar33892256
Taltirelin,1TBDMS,isomer #1CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O6130.6Standard polar33892256
Taltirelin,1TBDMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O3890.2Semi standard non polar33892256
Taltirelin,1TBDMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O3767.3Standard non polar33892256
Taltirelin,1TBDMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O6142.5Standard polar33892256
Taltirelin,1TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O3988.8Semi standard non polar33892256
Taltirelin,1TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O3752.8Standard non polar33892256
Taltirelin,1TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O6366.2Standard polar33892256
Taltirelin,1TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O4133.2Semi standard non polar33892256
Taltirelin,1TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O3848.3Standard non polar33892256
Taltirelin,1TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O6469.3Standard polar33892256
Taltirelin,2TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4155.3Semi standard non polar33892256
Taltirelin,2TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O3966.4Standard non polar33892256
Taltirelin,2TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O5790.1Standard polar33892256
Taltirelin,2TBDMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O4349.4Semi standard non polar33892256
Taltirelin,2TBDMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O4066.2Standard non polar33892256
Taltirelin,2TBDMS,isomer #2CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O5903.6Standard polar33892256
Taltirelin,2TBDMS,isomer #3CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4252.8Semi standard non polar33892256
Taltirelin,2TBDMS,isomer #3CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4028.0Standard non polar33892256
Taltirelin,2TBDMS,isomer #3CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O5823.4Standard polar33892256
Taltirelin,2TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4059.6Semi standard non polar33892256
Taltirelin,2TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4003.7Standard non polar33892256
Taltirelin,2TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5470.6Standard polar33892256
Taltirelin,2TBDMS,isomer #5CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4010.0Semi standard non polar33892256
Taltirelin,2TBDMS,isomer #5CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O3924.9Standard non polar33892256
Taltirelin,2TBDMS,isomer #5CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5802.9Standard polar33892256
Taltirelin,2TBDMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O4188.7Semi standard non polar33892256
Taltirelin,2TBDMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O4029.3Standard non polar33892256
Taltirelin,2TBDMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O5850.0Standard polar33892256
Taltirelin,2TBDMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O4297.1Semi standard non polar33892256
Taltirelin,2TBDMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O4000.6Standard non polar33892256
Taltirelin,2TBDMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O6122.1Standard polar33892256
Taltirelin,3TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4439.7Semi standard non polar33892256
Taltirelin,3TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4199.9Standard non polar33892256
Taltirelin,3TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O5515.8Standard polar33892256
Taltirelin,3TBDMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4360.1Semi standard non polar33892256
Taltirelin,3TBDMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4120.6Standard non polar33892256
Taltirelin,3TBDMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O5394.3Standard polar33892256
Taltirelin,3TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4144.6Semi standard non polar33892256
Taltirelin,3TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4128.4Standard non polar33892256
Taltirelin,3TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5103.6Standard polar33892256
Taltirelin,3TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4537.2Semi standard non polar33892256
Taltirelin,3TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4250.1Standard non polar33892256
Taltirelin,3TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O5506.0Standard polar33892256
Taltirelin,3TBDMS,isomer #5CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4328.2Semi standard non polar33892256
Taltirelin,3TBDMS,isomer #5CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4247.9Standard non polar33892256
Taltirelin,3TBDMS,isomer #5CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5197.8Standard polar33892256
Taltirelin,3TBDMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4272.4Semi standard non polar33892256
Taltirelin,3TBDMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4185.5Standard non polar33892256
Taltirelin,3TBDMS,isomer #6CN1C(=O)CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5090.0Standard polar33892256
Taltirelin,3TBDMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4322.8Semi standard non polar33892256
Taltirelin,3TBDMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4211.3Standard non polar33892256
Taltirelin,3TBDMS,isomer #7CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5516.7Standard polar33892256
Taltirelin,4TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4651.8Semi standard non polar33892256
Taltirelin,4TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O4374.8Standard non polar33892256
Taltirelin,4TBDMS,isomer #1CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O5181.4Standard polar33892256
Taltirelin,4TBDMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4455.6Semi standard non polar33892256
Taltirelin,4TBDMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4408.6Standard non polar33892256
Taltirelin,4TBDMS,isomer #2CN1C(=O)CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4933.0Standard polar33892256
Taltirelin,4TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4416.0Semi standard non polar33892256
Taltirelin,4TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4328.0Standard non polar33892256
Taltirelin,4TBDMS,isomer #3CN1C(=O)CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4783.3Standard polar33892256
Taltirelin,4TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4564.6Semi standard non polar33892256
Taltirelin,4TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4451.1Standard non polar33892256
Taltirelin,4TBDMS,isomer #4CN1C(=O)CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4909.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Taltirelin GC-MS (Non-derivatized) - 70eV, Positivesplash10-01xx-9443000000-efe6c538cbea49459a1b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taltirelin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5182
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5375
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]