MiMeDB: Showing metabocard for Thiocillin I (MMDBc0021142)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:16:11 UTC

Update Date

2022-08-31 06:47:18 UTC

Metabolite ID

MMDBc0021142

Metabolite Identification

Common Name

Thiocillin I

Description

Thiocillin I belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Thiocillin I is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152113162D          

 85 92  0  0  1  0            999 V2000
   -5.4252   -7.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -8.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -4.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -7.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5348   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2550   -8.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1526   -1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3902   -1.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3625   -3.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -8.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0111   -4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  2  0  0  0  0
 19  3  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  2  0  0  0  0
 24  9  2  0  0  0  0
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 26 13  2  0  0  0  0
 27 15  2  0  0  0  0
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 29 17  2  0  0  0  0
 30 16  2  0  0  0  0
 31 18  2  0  0  0  0
 32 20  1  1  0  0  0
 33 21  1  6  0  0  0
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 48  7  1  0  0  0  0
 35 48  1  6  0  0  0
 49 12  1  4  0  0  0
 49 36  2  0  0  0  0
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 51 23  1  4  0  0  0
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M  END


  Mrv1652305152113162D          

 85 92  0  0  1  0            999 V2000
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   -5.4434   -6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8426   -4.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.0719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -0.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.6203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -3.5159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -5.1017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -5.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -7.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -4.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    1.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -3.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -3.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  2  0  0  0  0
 19  3  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  2  0  0  0  0
 24  9  2  0  0  0  0
 25 11  1  0  0  0  0
 26 13  2  0  0  0  0
 27 15  2  0  0  0  0
 28 14  2  0  0  0  0
 29 17  2  0  0  0  0
 30 16  2  0  0  0  0
 31 18  2  0  0  0  0
 32 20  1  1  0  0  0
 33 21  1  6  0  0  0
 34 22  2  0  0  0  0
 34 26  1  0  0  0  0
 36 23  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41 32  1  0  0  0  0
 42 22  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 31  1  0  0  0  0
 46 33  1  0  0  0  0
 47 35  1  0  0  0  0
 48  6  1  0  0  0  0
 48  7  1  0  0  0  0
 35 48  1  6  0  0  0
 49 12  1  4  0  0  0
 49 36  2  0  0  0  0
 50 25  2  0  0  0  0
 50 34  1  0  0  0  0
 51 23  1  4  0  0  0
 51 37  2  0  0  0  0
 52 24  1  4  0  0  0
 52 41  2  0  0  0  0
 53 26  1  0  0  0  0
 53 46  2  0  0  0  0
 54 28  1  0  0  0  0
 54 42  2  0  0  0  0
 55 30  1  0  0  0  0
 55 43  2  0  0  0  0
 56 27  1  0  0  0  0
 56 45  2  0  0  0  0
 57 29  1  0  0  0  0
 57 47  2  0  0  0  0
 58 31  1  0  0  0  0
 58 44  2  0  0  0  0
 59 32  1  0  0  0  0
 59 38  2  0  0  0  0
 60 33  1  0  0  0  0
 60 39  2  0  0  0  0
 61 35  1  0  0  0  0
 61 40  2  0  0  0  0
 19 62  1  6  0  0  0
 20 63  1  1  0  0  0
 21 64  1  6  0  0  0
 65 36  1  0  0  0  0
 66 37  1  0  0  0  0
 38 67  1  4  0  0  0
 39 68  1  4  0  0  0
 40 69  1  4  0  0  0
 70 41  1  0  0  0  0
 71 48  1  0  0  0  0
 72 14  1  0  0  0  0
 72 42  1  0  0  0  0
 73 16  1  0  0  0  0
 73 43  1  0  0  0  0
 74 15  1  0  0  0  0
 74 45  1  0  0  0  0
 75 18  1  0  0  0  0
 75 44  1  0  0  0  0
 76 13  1  0  0  0  0
 76 46  1  0  0  0  0
 77 17  1  0  0  0  0
 77 47  1  0  0  0  0
 78  8  1  0  0  0  0
 79  9  1  0  0  0  0
 19 80  1  6  0  0  0
 20 81  1  1  0  0  0
 21 82  1  6  0  0  0
 32 83  1  1  0  0  0
 33 84  1  6  0  0  0
 35 85  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0021142

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(/N=C(O)C1=CSC(=N1)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=CS1)C(O)=N[C@@]([H])(C(O)=N\C(=C(/[H])C)C1=NC(=CS1)C(O)=N[C@]([H])(C1=NC(=CS1)C(O)=N[C@]([H])(C1=NC2=CS1)[C@@]([H])(C)O)C(C)(C)O)[C@]([H])(C)O)C(O)=NC[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C48H49N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-21,32-33,35,62-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9+/t19-,20+,21-,32-,33+,35-/m1/s1

> <INCHI_KEY>
FEORQDDAQBRWPT-MYCDKENWSA-N

> <FORMULA>
C48H49N13O10S6

> <MOLECULAR_WEIGHT>
1160.36

> <EXACT_MASS>
1159.204961874

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
115.41489278603333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-{[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-14,21,28,31-tetrahydroxy-12-[(1R)-1-hydroxyethyl]-29-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2R)-2-hydroxypropyl]but-2-enimidic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
6.843683372193616

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.544445316912342

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7749017400127776

> <JCHEM_PKA_STRONGEST_BASIC>
2.172273446283893

> <JCHEM_POLAR_SURFACE_AREA>
366.6900000000001

> <JCHEM_REFRACTIVITY>
320.90619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-14,21,28,31-tetrahydroxy-12-[(1R)-1-hydroxyethyl]-29-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2R)-2-hydroxypropyl]but-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -10.127 -13.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.126   1.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.726 -16.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.740   6.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.069 -10.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.084  -9.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.097  -7.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.161 -11.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.701   2.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.824   0.446   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.278  -0.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.110 -14.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.778  -5.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.447   1.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.862  -6.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.065  -1.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.200  -9.972   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.509  -2.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.076 -15.682   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.907   5.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.503  -8.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.343  -0.559   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.845 -11.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.483   1.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.564  -1.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.369  -4.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.596  -7.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.756   2.593   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.318  -8.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.706  -2.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.001  -3.592   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.620   3.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.460  -7.501   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.056  -2.072   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.920  -7.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.494 -11.862   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.562  -8.783   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.567   3.614   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.240  -8.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.517  -4.434   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.088   3.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.984   0.842   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.271   0.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.018  -2.083   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.879  -4.857   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.378  -6.405   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.701  -7.983   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.002  -8.137   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -7.460 -13.402   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -1.398  -2.580   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -8.879  -9.582   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      10.401   2.508   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       1.701  -4.900   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       1.234   2.361   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      11.597  -1.295   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -6.371  -6.311   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       8.246  -7.481   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      -4.462  -3.558   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       6.084   3.882   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       3.773  -8.306   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      11.877  -5.835   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0      -7.392 -16.481   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.361   5.801   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.021  -8.482   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.178 -11.063   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.212  -9.524   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.047   5.063   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.027 -10.298   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.006  -4.830   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       9.728   4.713   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.906  -9.219   0.000  0.00  0.00           O+0
HETATM   72  S   UNK     0       2.352   0.134   0.000  0.00  0.00           S+0
HETATM   73  S   UNK     0      13.797  -0.124   0.000  0.00  0.00           S+0
HETATM   74  S   UNK     0      -8.418  -4.891   0.000  0.00  0.00           S+0
HETATM   75  S   UNK     0      -5.284  -1.205   0.000  0.00  0.00           S+0
HETATM   76  S   UNK     0      -0.154  -6.563   0.000  0.00  0.00           S+0
HETATM   77  S   UNK     0       9.673  -9.523   0.000  0.00  0.00           S+0
HETATM   78  H   UNK     0     -11.511 -11.181   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.494   3.881   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.760 -14.883   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.453   4.785   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.026  -8.933   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.333   2.267   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.417  -6.294   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.837  -5.946   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   48                                                            
CONECT    7   48                                                            
CONECT    8    1   23   78                                                  
CONECT    9    2   24   79                                                  
CONECT   10   11   22                                                       
CONECT   11   10   25                                                       
CONECT   12   19   49                                                       
CONECT   13   26   76                                                       
CONECT   14   28   72                                                       
CONECT   15   27   74                                                       
CONECT   16   30   73                                                       
CONECT   17   29   77                                                       
CONECT   18   31   75                                                       
CONECT   19    3   12   62   80                                             
CONECT   20    4   32   63   81                                             
CONECT   21    5   33   64   82                                             
CONECT   22   10   34   42                                                  
CONECT   23    8   36   51                                                  
CONECT   24    9   43   52                                                  
CONECT   25   11   44   50                                                  
CONECT   26   13   34   53                                                  
CONECT   27   15   37   56                                                  
CONECT   28   14   38   54                                                  
CONECT   29   17   39   57                                                  
CONECT   30   16   40   55                                                  
CONECT   31   18   45   58                                                  
CONECT   32   20   41   59   83                                             
CONECT   33   21   46   60   84                                             
CONECT   34   22   26   50                                                  
CONECT   35   47   48   61   85                                             
CONECT   36   23   49   65                                                  
CONECT   37   27   51   66                                                  
CONECT   38   28   59   67                                                  
CONECT   39   29   60   68                                                  
CONECT   40   30   61   69                                                  
CONECT   41   32   52   70                                                  
CONECT   42   22   54   72                                                  
CONECT   43   24   55   73                                                  
CONECT   44   25   58   75                                                  
CONECT   45   31   56   74                                                  
CONECT   46   33   53   76                                                  
CONECT   47   35   57   77                                                  
CONECT   48    6    7   35   71                                             
CONECT   49   12   36                                                       
CONECT   50   25   34                                                       
CONECT   51   23   37                                                       
CONECT   52   24   41                                                       
CONECT   53   26   46                                                       
CONECT   54   28   42                                                       
CONECT   55   30   43                                                       
CONECT   56   27   45                                                       
CONECT   57   29   47                                                       
CONECT   58   31   44                                                       
CONECT   59   32   38                                                       
CONECT   60   33   39                                                       
CONECT   61   35   40                                                       
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   48                                                            
CONECT   72   14   42                                                       
CONECT   73   16   43                                                       
CONECT   74   15   45                                                       
CONECT   75   18   44                                                       
CONECT   76   13   46                                                       
CONECT   77   17   47                                                       
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  184    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₄₉N₁₃O₁₀S₆

Average Mass

1160.36

Monoisotopic Mass

1159.204961874

IUPAC Name

(2E)-2-{[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-14,21,28,31-tetrahydroxy-12-[(1R)-1-hydroxyethyl]-29-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2R)-2-hydroxypropyl]but-2-enimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(/N=C(O)C1=CSC(=N1)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=CS1)C(O)=N[C@@]([H])(C(O)=N\C(=C(/[H])C)C1=NC(=CS1)C(O)=N[C@]([H])(C1=NC(=CS1)C(O)=N[C@]([H])(C1=NC2=CS1)[C@@]([H])(C)O)C(C)(C)O)[C@]([H])(C)O)C(O)=NC[C@@]([H])(C)O

InChI Identifier

InChI=1S/C48H49N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-21,32-33,35,62-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9+/t19-,20+,21-,32-,33+,35-/m1/s1

InChI Key

FEORQDDAQBRWPT-MYCDKENWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Pyridine
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary alcohol
Secondary alcohol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.007 g/L	ALOGPS
logP	4.39	ALOGPS
logP	6.84	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	2.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	366.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	320.91 m³·mol⁻¹	ChemAxon
Polarizability	115.41 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human feces; Human	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589173

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

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