MiMeDB: Showing metabocard for Micrococcin P2 (MMDBc0024564)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:21:50 UTC

Update Date

2022-08-31 06:49:45 UTC

Metabolite ID

MMDBc0024564

Metabolite Identification

Common Name

Micrococcin P2

Description

(2Z)-2-{[(2-{2-[(12S,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis[(1R)-1-hydroxyethyl]-19-(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]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-(2-oxopropyl)but-2-enimidic acid 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 (2Z)-2-{[(2-{2-[(12S,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis[(1R)-1-hydroxyethyl]-19-(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]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-(2-oxopropyl)but-2-enimidic acid is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152116212D          

 83 90  0  0  1  0            999 V2000
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 19  3  1  0  0  0  0
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M  END


  Mrv1652305152116212D          

 83 90  0  0  1  0            999 V2000
   -6.1668   -5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -3.9602   -8.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    3.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -5.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -5.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030   -2.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    2.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -5.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    2.5248    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
   -5.4252   -7.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    0.9487    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
    5.2700   -3.1851    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
  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  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 24  8  2  0  0  0  0
 25  9  2  0  0  0  0
 26 11  1  0  0  0  0
 27 13  2  0  0  0  0
 28 15  2  0  0  0  0
 29 14  2  0  0  0  0
 30 16  2  0  0  0  0
 31 17  2  0  0  0  0
 32 18  2  0  0  0  0
 33 19  1  6  0  0  0
 34 21  1  6  0  0  0
 35 22  1  6  0  0  0
 36 23  2  0  0  0  0
 36 27  1  0  0  0  0
 37 24  1  0  0  0  0
 38 28  1  0  0  0  0
 39 30  1  0  0  0  0
 40 29  1  0  0  0  0
 41 31  1  0  0  0  0
 42 34  1  0  0  0  0
 43 23  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 35  1  0  0  0  0
 49 12  1  4  0  0  0
 49 37  2  0  0  0  0
 50 26  2  0  0  0  0
 50 36  1  0  0  0  0
 51 24  1  4  0  0  0
 51 38  2  0  0  0  0
 52 25  1  4  0  0  0
 52 42  2  0  0  0  0
 53 27  1  0  0  0  0
 53 48  2  0  0  0  0
 54 29  1  0  0  0  0
 54 43  2  0  0  0  0
 55 30  1  0  0  0  0
 55 44  2  0  0  0  0
 56 28  1  0  0  0  0
 56 46  2  0  0  0  0
 57 31  1  0  0  0  0
 57 47  2  0  0  0  0
 58 32  1  0  0  0  0
 58 45  2  0  0  0  0
 59 33  1  0  0  0  0
 59 39  2  0  0  0  0
 60 34  1  0  0  0  0
 60 40  2  0  0  0  0
 61 35  1  0  0  0  0
 61 41  2  0  0  0  0
 62 20  2  0  0  0  0
 21 63  1  6  0  0  0
 22 64  1  6  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 39 67  1  4  0  0  0
 40 68  1  4  0  0  0
 41 69  1  4  0  0  0
 70 42  1  0  0  0  0
 71 14  1  0  0  0  0
 71 43  1  0  0  0  0
 72 16  1  0  0  0  0
 72 44  1  0  0  0  0
 73 15  1  0  0  0  0
 73 46  1  0  0  0  0
 74 18  1  0  0  0  0
 74 45  1  0  0  0  0
 75 13  1  0  0  0  0
 75 48  1  0  0  0  0
 76 17  1  0  0  0  0
 76 47  1  0  0  0  0
 77  8  1  0  0  0  0
 78  9  1  0  0  0  0
 21 79  1  6  0  0  0
 22 80  1  6  0  0  0
 33 81  1  6  0  0  0
 34 82  1  6  0  0  0
 35 83  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024564

> <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])(C(C)C)C1=NC(=CS1)C(O)=N[C@]([H])(C1=NC2=CS1)[C@@]([H])(C)O)[C@@]([H])(C)O)C(O)=NCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H47N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-19,21-22,33-35,63-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t21-,22-,33+,34+,35+/m1/s1

> <INCHI_KEY>
XLMXLFRJEYNHMO-RRXYFVOQSA-N

> <FORMULA>
C48H47N13O9S6

> <MOLECULAR_WEIGHT>
1142.35

> <EXACT_MASS>
1141.194397189

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
116.30717851533996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-{[(2-{2-[(12S,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis[(1R)-1-hydroxyethyl]-19-(propan-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-(2-oxopropyl)but-2-enimidic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
7.986107571009801

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.4276484462394325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4107746878232463

> <JCHEM_PKA_STRONGEST_BASIC>
3.2985654158876887

> <JCHEM_POLAR_SURFACE_AREA>
343.30000000000007

> <JCHEM_REFRACTIVITY>
318.2257

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-{[(2-{2-[(12S,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis[(1R)-1-hydroxyethyl]-19-isopropyl-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-(2-oxopropyl)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     -11.511 -11.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.494   3.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.492  -7.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.594  -9.622   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.726 -16.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.740   6.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.069 -10.139   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      12.002  -8.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.076 -15.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.907   5.293   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.503  -8.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.343  -0.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.845 -11.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.483   1.412   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.564  -1.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.369  -4.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.596  -7.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.756   2.593   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       7.318  -8.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.001  -3.592   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.920  -7.041   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.620   3.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.460  -7.501   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.056  -2.072   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.494 -11.862   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.562  -8.783   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.517  -4.434   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.567   3.614   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.240  -8.773   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.088   3.313   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.984   0.842   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.271   0.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.018  -2.083   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.879  -4.857   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       1.378  -6.405   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      11.877  -5.835   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       6.084   3.882   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       3.773  -8.306   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      14.006  -4.830   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.047   5.063   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.027 -10.298   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  S   UNK     0       2.352   0.134   0.000  0.00  0.00           S+0
HETATM   72  S   UNK     0      13.797  -0.124   0.000  0.00  0.00           S+0
HETATM   73  S   UNK     0      -8.418  -4.891   0.000  0.00  0.00           S+0
HETATM   74  S   UNK     0      -5.284  -1.205   0.000  0.00  0.00           S+0
HETATM   75  S   UNK     0      -0.154  -6.563   0.000  0.00  0.00           S+0
HETATM   76  S   UNK     0       9.673  -9.523   0.000  0.00  0.00           S+0
HETATM   77  H   UNK     0     -10.127 -13.461   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      14.126   1.771   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.453   4.785   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.026  -8.933   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.837  -5.946   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.333   2.267   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.417  -6.294   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8    1   24   77                                                  
CONECT    9    2   25   78                                                  
CONECT   10   11   23                                                       
CONECT   11   10   26                                                       
CONECT   12   20   49                                                       
CONECT   13   27   75                                                       
CONECT   14   29   71                                                       
CONECT   15   28   73                                                       
CONECT   16   30   72                                                       
CONECT   17   31   76                                                       
CONECT   18   32   74                                                       
CONECT   19    3    4   33                                                  
CONECT   20    5   12   62                                                  
CONECT   21    6   34   63   79                                             
CONECT   22    7   35   64   80                                             
CONECT   23   10   36   43                                                  
CONECT   24    8   37   51                                                  
CONECT   25    9   44   52                                                  
CONECT   26   11   45   50                                                  
CONECT   27   13   36   53                                                  
CONECT   28   15   38   56                                                  
CONECT   29   14   40   54                                                  
CONECT   30   16   39   55                                                  
CONECT   31   17   41   57                                                  
CONECT   32   18   46   58                                                  
CONECT   33   19   47   59   81                                             
CONECT   34   21   42   60   82                                             
CONECT   35   22   48   61   83                                             
CONECT   36   23   27   50                                                  
CONECT   37   24   49   65                                                  
CONECT   38   28   51   66                                                  
CONECT   39   30   59   67                                                  
CONECT   40   29   60   68                                                  
CONECT   41   31   61   69                                                  
CONECT   42   34   52   70                                                  
CONECT   43   23   54   71                                                  
CONECT   44   25   55   72                                                  
CONECT   45   26   58   74                                                  
CONECT   46   32   56   73                                                  
CONECT   47   33   57   76                                                  
CONECT   48   35   53   75                                                  
CONECT   49   12   37                                                       
CONECT   50   26   36                                                       
CONECT   51   24   38                                                       
CONECT   52   25   42                                                       
CONECT   53   27   48                                                       
CONECT   54   29   43                                                       
CONECT   55   30   44                                                       
CONECT   56   28   46                                                       
CONECT   57   31   47                                                       
CONECT   58   32   45                                                       
CONECT   59   33   39                                                       
CONECT   60   34   40                                                       
CONECT   61   35   41                                                       
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   14   43                                                       
CONECT   72   16   44                                                       
CONECT   73   15   46                                                       
CONECT   74   18   45                                                       
CONECT   75   13   48                                                       
CONECT   76   17   47                                                       
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

Synonyms

Value	Source
(2Z)-2-{[(2-{2-[(12S,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis[(1R)-1-hydroxyethyl]-19-(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1,.1,.1,.0,]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-(2-oxopropyl)but-2-enimidate	Generator

Molecular Formula

C₄₈H₄₇N₁₃O₉S₆

Average Mass

1142.35

Monoisotopic Mass

1141.194397189

IUPAC Name

Traditional Name

(2Z)-2-{[(2-{2-[(12S,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis[(1R)-1-hydroxyethyl]-19-isopropyl-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-(2-oxopropyl)but-2-enimidic acid

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])(C(C)C)C1=NC(=CS1)C(O)=N[C@]([H])(C1=NC2=CS1)[C@@]([H])(C)O)[C@@]([H])(C)O)C(O)=NCC(C)=O

InChI Identifier

InChI=1S/C48H47N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-19,21-22,33-35,63-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t21-,22-,33+,34+,35+/m1/s1

InChI Key

XLMXLFRJEYNHMO-RRXYFVOQSA-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
Secondary alcohol
Ketone
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
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.0063 g/L	ALOGPS
logP	4.94	ALOGPS
logP	7.99	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.41	ChemAxon
pKa (Strongest Basic)	3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	343.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	318.23 m³·mol⁻¹	ChemAxon
Polarizability	116.31 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

Not Available

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	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720572

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 ]

Showing metabocard for Micrococcin P2 (MMDBc0024564)

MOL for #<Metabolite:0x00007fecf46cd458>

3D MOL for #<Metabolite:0x00007fecf46cd458>

3D SDF for #<Metabolite:0x00007fecf46cd458>

3D-SDF for #<Metabolite:0x00007fecf46cd458>

PDB for #<Metabolite:0x00007fecf46cd458>

3D PDB for #<Metabolite:0x00007fecf46cd458>

SMILES for #<Metabolite:0x00007fecf46cd458>

INCHI for #<Metabolite:0x00007fecf46cd458>

Structure for #<Metabolite:0x00007fecf46cd458>

3D Structure for #<Metabolite:0x00007fecf46cd458>