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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:59:51 UTC

Update Date

2021-09-26 23:00:25 UTC

HMDB ID

HMDB0249485

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Butyryl timolol

Description

1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoate belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review very few articles have been published on 1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butyryl timolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butyryl timolol 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


  Mrv1652309112106002D          

 26 27  0  0  0  0            999 V2000
    5.6452   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -3.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176   -3.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -3.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472   -1.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542   -0.9543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667   -1.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1147   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -3.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423   -4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6292   -4.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6731   -3.6408    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 21 26  1  0  0  0  0
M  END

HMDB0249485
     RDKit          3D
Butyryl timolol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.4101    5.4476   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    4.6257   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    3.1833    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.3262    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    2.2635    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.5605   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.6869   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -0.7310   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -1.1607    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -2.5647    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -3.3517    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.8673   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -2.9323    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    1.1776   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.4685   -0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.7341   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.5311   -2.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.8432   -2.3927 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -2.3754   -1.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -1.2061   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -0.4590   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.1340    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -0.8136    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.3507    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.4870    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.0087   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    6.5369   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    5.3240   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    5.1769   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    5.0328    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    4.7047   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    2.8538   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    3.1757    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.8187    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.3372   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.0641   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -1.0714    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -2.7911    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -3.6289   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -4.2863    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.9550   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.1067   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -3.8610   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -2.8133    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -2.3164    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -4.0175    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    2.2314   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.4621   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.4331    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.9755    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.6915    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.1452    2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896   -1.0711   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.3567    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -0.3626   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    1.1141   -0.6053 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 16  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END


  Mrv1652309112106002D          

 26 27  0  0  0  0            999 V2000
    5.6452   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -3.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176   -3.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -3.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472   -1.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542   -0.9543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667   -1.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1147   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -3.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423   -4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6292   -4.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6731   -3.6408    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249485

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H30N4O4S/c1-5-6-14(22)25-13(11-18-17(2,3)4)12-24-16-15(19-26-20-16)21-7-9-23-10-8-21/h13,18H,5-12H2,1-4H3

> <INCHI_KEY>
IGJCFKQCZRWRRM-UHFFFAOYSA-N

> <FORMULA>
C17H30N4O4S

> <MOLECULAR_WEIGHT>
386.51

> <EXACT_MASS>
386.198776636

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.670116350157485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.9219358679999985

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.290660132125906

> <JCHEM_POLAR_SURFACE_AREA>
85.81

> <JCHEM_REFRACTIVITY>
102.29939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249485
     RDKit          3D
Butyryl timolol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.4101    5.4476   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    4.6257   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    3.1833    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.3262    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    2.2635    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.5605   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.6869   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -0.7310   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -1.1607    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -2.5647    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -3.3517    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.8673   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -2.9323    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    1.1776   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.4685   -0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.7341   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.5311   -2.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.8432   -2.3927 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -2.3754   -1.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -1.2061   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -0.4590   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.1340    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -0.8136    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.3507    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.4870    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.0087   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    6.5369   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    5.3240   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    5.1769   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    5.0328    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    4.7047   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    2.8538   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    3.1757    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.8187    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.3372   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.0641   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -1.0714    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -2.7911    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -3.6289   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -4.2863    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.9550   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.1067   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -3.8610   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -2.8133    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -2.3164    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -4.0175    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    2.2314   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.4621   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.4331    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.9755    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.6915    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.1452    2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896   -1.0711   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.3567    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -0.3626   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    1.1141   -0.6053 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 16  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  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      10.538  -3.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.871  -4.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.205  -3.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.539  -4.403   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.539  -5.943   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.872  -3.633   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.206  -4.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.206  -5.943   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      18.540  -6.713   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      18.540  -8.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.000  -8.253   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.080  -8.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.540  -9.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.540  -3.633   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.873  -4.403   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.207  -3.633   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      21.368  -2.101   0.000  0.00  0.00           N+0
HETATM   18  S   UNK     0      22.874  -1.781   0.000  0.00  0.00           S+0
HETATM   19  N   UNK     0      23.644  -3.115   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      22.614  -4.259   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      22.934  -5.766   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      24.399  -6.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.719  -7.748   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.575  -8.778   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.110  -8.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.790  -6.796   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0249485
HETATM    1  C1  UNL     1      -4.410   5.448  -0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.217   4.626  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.649   3.183   0.039  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.524   2.326   0.454  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.116   2.263   1.631  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.897   1.561  -0.506  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.795   0.687  -0.247  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.119  -0.731  -0.451  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.249  -1.161   0.398  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.535  -2.565   0.173  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.310  -3.352   0.587  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.985  -2.867  -1.219  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.676  -2.932   1.114  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.446   1.178  -0.891  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.570   0.468  -0.818  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.055  -0.734  -1.286  1.00  0.00           C  
HETATM   17  N2  UNL     1       1.324  -1.531  -2.074  1.00  0.00           N  
HETATM   18  S1  UNL     1       2.302  -2.843  -2.393  1.00  0.00           S  
HETATM   19  N3  UNL     1       3.646  -2.375  -1.519  1.00  0.00           N  
HETATM   20  C13 UNL     1       3.318  -1.206  -0.990  1.00  0.00           C  
HETATM   21  N4  UNL     1       4.230  -0.459  -0.149  1.00  0.00           N  
HETATM   22  C14 UNL     1       3.874  -0.134   1.202  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.921  -0.814   2.094  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.958  -1.351   1.364  1.00  0.00           O  
HETATM   25  C16 UNL     1       6.525  -0.487   0.453  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.514  -0.009  -0.596  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.230   6.537  -0.400  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.602   5.324  -1.653  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.333   5.177  -0.039  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.794   5.033   0.822  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.460   4.705  -0.912  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.066   2.854  -0.936  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.441   3.176   0.822  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.633   0.819   0.878  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.261  -1.337  -0.022  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.293  -1.064  -1.464  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.909  -1.071   1.379  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.713  -2.791   1.359  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.677  -3.629  -0.275  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.643  -4.286   1.099  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.154  -2.955  -1.942  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.674  -2.107  -1.599  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.507  -3.861  -1.206  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.629  -2.813   0.559  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.648  -2.316   2.035  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.583  -4.018   1.354  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.684   2.231  -0.466  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.252   1.462  -1.981  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.850  -0.433   1.470  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.000   0.975   1.367  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.376  -1.692   2.550  1.00  0.00           H  
HETATM   52  H26 UNL     1       5.333  -0.145   2.850  1.00  0.00           H  
HETATM   53  H27 UNL     1       7.290  -1.071  -0.108  1.00  0.00           H  
HETATM   54  H28 UNL     1       7.002   0.357   0.976  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.776  -0.363  -1.613  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.486   1.114  -0.605  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   14   34
CONECT    8    9   35   36
CONECT    9   10   37
CONECT   10   11   12   13
CONECT   11   38   39   40
CONECT   12   41   42   43
CONECT   13   44   45   46
CONECT   14   15   47   48
CONECT   15   16
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   26
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25
CONECT   25   26   53   54
CONECT   26   55   56
END

HMDB0249485
     RDKit          3D
Butyryl timolol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.4101    5.4476   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    4.6257   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    3.1833    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.3262    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    2.2635    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.5605   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.6869   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -0.7310   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -1.1607    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -2.5647    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -3.3517    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.8673   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -2.9323    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    1.1776   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.4685   -0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.7341   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.5311   -2.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.8432   -2.3927 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -2.3754   -1.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -1.2061   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -0.4590   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.1340    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -0.8136    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.3507    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.4870    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.0087   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    6.5369   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    5.3240   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    5.1769   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    5.0328    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    4.7047   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    2.8538   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    3.1757    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.8187    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.3372   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.0641   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -1.0714    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -2.7911    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -3.6289   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -4.2863    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.9550   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.1067   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -3.8610   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -2.8133    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -2.3164    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -4.0175    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    2.2314   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.4621   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.4331    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.9755    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.6915    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.1452    2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896   -1.0711   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.3567    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -0.3626   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    1.1141   -0.6053 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 16  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoic acid	Generator

Chemical Formula

C₁₇H₃₀N₄O₄S

Average Molecular Weight

386.51

Monoisotopic Molecular Weight

386.198776636

IUPAC Name

1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoate

Traditional Name

1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1

InChI Identifier

InChI=1S/C17H30N4O4S/c1-5-6-14(22)25-13(11-18-17(2,3)4)12-24-16-15(19-26-20-16)21-7-9-23-10-8-21/h13,18H,5-12H2,1-4H3

InChI Key

IGJCFKQCZRWRRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Alkyl aryl ether
Fatty acid ester
Morpholine
Oxazinane
Fatty acyl
Imidolactam
Azole
Heteroaromatic compound
Thiadiazole
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Dialkyl ether
Carboxylic acid derivative
Secondary amine
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.07	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.3 m³·mol⁻¹	ChemAxon
Polarizability	41.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.109	30932474
DeepCCS	[M-H]-	183.751	30932474
DeepCCS	[M-2H]-	216.783	30932474
DeepCCS	[M+Na]+	192.202	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyryl timolol	CCCC(=O)OC(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	2796.1	Standard polar	33892256
Butyryl timolol	CCCC(=O)OC(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	2638.2	Standard non polar	33892256
Butyryl timolol	CCCC(=O)OC(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	2517.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butyryl timolol,1TMS,isomer #1	CCCC(=O)OC(COC1=NSN=C1N1CCOCC1)CN(C(C)(C)C)[Si](C)(C)C	2782.2	Semi standard non polar	33892256
Butyryl timolol,1TMS,isomer #1	CCCC(=O)OC(COC1=NSN=C1N1CCOCC1)CN(C(C)(C)C)[Si](C)(C)C	2769.2	Standard non polar	33892256
Butyryl timolol,1TMS,isomer #1	CCCC(=O)OC(COC1=NSN=C1N1CCOCC1)CN(C(C)(C)C)[Si](C)(C)C	4127.3	Standard polar	33892256
Butyryl timolol,1TBDMS,isomer #1	CCCC(=O)OC(COC1=NSN=C1N1CCOCC1)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.9	Semi standard non polar	33892256
Butyryl timolol,1TBDMS,isomer #1	CCCC(=O)OC(COC1=NSN=C1N1CCOCC1)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.9	Standard non polar	33892256
Butyryl timolol,1TBDMS,isomer #1	CCCC(=O)OC(COC1=NSN=C1N1CCOCC1)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C	4119.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butyryl timolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gr-9112000000-8218463ef79e3598cae4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyryl timolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Butyryl timolol 10V, Positive-QTOF	splash10-001s-0139000000-45f8e54542f418c60e44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyryl timolol 20V, Positive-QTOF	splash10-03di-3988000000-1887511edfd833f84e3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyryl timolol 40V, Positive-QTOF	splash10-06rf-7940000000-1780465f6cd004d675f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyryl timolol 10V, Negative-QTOF	splash10-00kr-4109000000-12d83a34b73f44f3b3bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyryl timolol 20V, Negative-QTOF	splash10-00ks-9452000000-d9b7eea7428dfed95b81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyryl timolol 40V, Negative-QTOF	splash10-006x-5940000000-6397b8a8244bd33123ce	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

10443617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Butyryl timolol (HMDB0249485)

MOL for HMDB0249485 (Butyryl timolol)

3D MOL for HMDB0249485 (Butyryl timolol)

3D SDF for HMDB0249485 (Butyryl timolol)

3D-SDF for HMDB0249485 (Butyryl timolol)

PDB for HMDB0249485 (Butyryl timolol)

3D PDB for HMDB0249485 (Butyryl timolol)

SMILES for HMDB0249485 (Butyryl timolol)

INCHI for HMDB0249485 (Butyryl timolol)

Structure for HMDB0249485 (Butyryl timolol)

3D Structure for HMDB0249485 (Butyryl timolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra