MiMeDB: Showing metabocard for Klebsazolicin (MMDBc0028159)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:47:48 UTC

Update Date

2025-10-07 16:07:49 UTC

Metabolite ID

MMDBc0028159

Metabolite Identification

Common Name

Klebsazolicin

Description

Klebsazolicin is a peptide antibiotic belonging to the class of ribosome-targeting compounds. Its chemical structure features a unique arrangement of heterocycles and amidine functionalities, which are crucial for its biological activity. The biosynthesis of klebsazolicin involves a specific pathway characterized by heterocyclization and N-terminal amidine formation, catalyzed by a single YcaO enzyme (PMID:29601195 ). This biosynthetic route highlights the complexity of its chemical formation and the intricate enzymatic processes involved. Klebsazolicin has been shown to inhibit the 70S ribosome by obstructing the peptide exit tunnel, thereby interfering with protein synthesis in bacterial cells (PMID:28846667 ). The total synthesis of klebsazolicin, along with its analogues, has been achieved to explore its structure-activity relationship, further elucidating its chemical properties (PMID:38923770 ). This antibiotic, derived from Klebsiella pneumoniae, represents a novel mechanism of action against bacterial pathogens, emphasizing the importance of understanding its chemical structure and the pathways involved in its synthesis and function (PMID:28846667 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119472D          

152157  0  0  1  0            999 V2000
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M  END


  Mrv1652305152119472D          

152157  0  0  1  0            999 V2000
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100 74  2  0  0  0  0
101 46  1  0  0  0  0
101 75  2  0  0  0  0
 57102  1  6  0  0  0
102 69  2  0  0  0  0
103 11  1  0  0  0  0
103 48  1  0  0  0  0
103 76  1  0  0  0  0
104 20  1  0  0  0  0
105 21  1  0  0  0  0
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108 24  1  0  0  0  0
 33109  1  6  0  0  0
110 49  1  0  0  0  0
111 50  1  0  0  0  0
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113 52  1  0  0  0  0
114 53  1  0  0  0  0
 54115  1  4  0  0  0
 55116  1  4  0  0  0
117 56  2  0  0  0  0
118 56  1  0  0  0  0
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 60120  1  4  0  0  0
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122 62  1  0  0  0  0
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124 64  1  0  0  0  0
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130 70  1  0  0  0  0
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132 76  2  0  0  0  0
133 25  1  0  0  0  0
133 72  1  0  0  0  0
134 26  1  0  0  0  0
134 73  1  0  0  0  0
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136 27  1  0  0  0  0
136 75  1  0  0  0  0
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 36143  1  1  0  0  0
 37144  1  6  0  0  0
 38145  1  1  0  0  0
 39146  1  1  0  0  0
 40147  1  6  0  0  0
 41148  1  6  0  0  0
 42149  1  6  0  0  0
 43150  1  6  0  0  0
151 48  1  0  0  0  0
 57152  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028159

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)C1=CSC(=N1)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(C)N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(C)N=C(O)C1=COC(=N1)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CO)N=C(O)C1=CSC(=N1)[C@]([H])(CO)N=C(O)[C@]([H])(C)N=C(O)C1=CSC(=N1)[C@]([H])(CC(O)=N)N=C(O)CN=C(O)C1([H])CCCN1C(=O)[C@]([H])(CO)NC1=N[C@@]([H])(CO)C(O)=N[C@@]1([H])CCC(O)=N)C(O)=NCC(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C76H107N27O30S3/c1-29(2)12-35(62(122)84-19-56(117)118)88-54(115)17-81-53(114)16-83-71(131)57(33(6)109)102-69(129)47-28-135-74(100-47)38(15-52(80)113)94-59(119)30(3)85-63(123)40(21-105)95-60(120)31(4)86-66(126)44-25-133-72(98-44)36(13-50(78)111)93-65(125)41(22-106)96-68(128)46-27-136-75(101-46)42(23-107)97-61(121)32(5)87-67(127)45-26-134-73(99-45)37(14-51(79)112)89-55(116)18-82-70(130)48-8-7-11-103(48)76(132)43(24-108)91-58-34(9-10-49(77)110)92-64(124)39(20-104)90-58/h25-43,48,57,104-109H,7-24H2,1-6H3,(H2,77,110)(H2,78,111)(H2,79,112)(H2,80,113)(H,81,114)(H,82,130)(H,83,131)(H,84,122)(H,85,123)(H,86,126)(H,87,127)(H,88,115)(H,89,116)(H,90,91)(H,92,124)(H,93,125)(H,94,119)(H,95,120)(H,96,128)(H,97,121)(H,102,129)(H,117,118)/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48?,57-/m0/s1

> <INCHI_KEY>
RSVIJELKMXTPMI-CKSXXEILSA-N

> <FORMULA>
C76H107N27O30S3

> <MOLECULAR_WEIGHT>
1975.03

> <EXACT_MASS>
1973.683928675

> <JCHEM_ACCEPTOR_COUNT>
55

> <JCHEM_ATOM_COUNT>
243

> <JCHEM_AVERAGE_POLARIZABILITY>
195.61914231117657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
32

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S)-2-({2-[(2-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-{[(2S)-2-{[(2S)-2-[({2-[(1S)-1-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxy-2-{[hydroxy({1-[(2S)-3-hydroxy-2-{[(3S,6S)-5-hydroxy-3-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-3,6-dihydropyrazin-2-yl]amino}propanoyl]pyrrolidin-2-yl})methylidene]amino}ethylidene)amino]-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-oxazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-4-methylpentylidene]amino}acetic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-1.619969478333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
2.406411631280784

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.997133016586326

> <JCHEM_POLAR_SURFACE_AREA>
965.8400000000007

> <JCHEM_REFRACTIVITY>
509.5239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-2-({2-[(2-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-{[(2S)-2-{[(2S)-2-[({2-[(1S)-1-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxy-2-{[hydroxy({1-[(2S)-3-hydroxy-2-{[(3S,6S)-5-hydroxy-3-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-3,6-dihydropyrazin-2-yl]amino}propanoyl]pyrrolidin-2-yl})methylidene]amino}ethylidene)amino]-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-oxazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-4-methylpentylidene]amino}acetic 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      31.012  51.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.345  51.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.739  40.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.903  32.256   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   9.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.675  47.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.366  -7.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.890  -5.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.384  -4.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.849  -4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -7.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.678  54.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.751  23.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.199   1.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.960  38.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.010  50.277   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.344  54.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.678  58.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.104 -10.792   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.492  36.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.416  22.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.209  14.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.670  -7.701   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.647  28.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.364   6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.662  16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.255  42.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.678  52.587   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.366  38.808   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.371  32.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.088  10.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.009  47.967   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.064  -6.273   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.345  54.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.417  24.609   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.134   2.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.334  39.732   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.424  -9.286   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.024  36.477   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.750  21.529   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.741  14.063   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.990  -6.195   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.187  28.519   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.904   6.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.416  17.679   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.009  43.347   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.169  -2.785   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.085  24.609   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.533   2.195   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.492  38.164   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.010  51.817   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.677  54.897   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.012  59.517   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.343  47.197   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.600  -6.749   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.897  38.647   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.745  33.824   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.462  11.410   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.345  56.437   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.929  37.723   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.888  -8.810   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.083  22.299   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.092  29.764   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.810   7.351   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.416  19.219   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.009  44.887   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.676  47.967   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.417  26.149   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.134   3.735   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      18.239  40.977   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.646  15.309   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       7.846  -5.164   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      16.634  -2.309   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      11.085  26.149   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      -2.867   1.425   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      20.118  36.757   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      24.344  52.587   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0       3.802  -2.425   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      21.676  49.507   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      29.678  57.207   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      12.460  37.562   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0       9.466  31.171   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0       2.183   8.758   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0      27.011  54.127   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0       2.468   1.425   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      11.279  -8.256   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      10.455  -5.719   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      14.209  -7.304   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0       7.083  23.839   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      15.802  39.893   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      10.650  35.070   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0       5.750  19.989   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0       3.367  12.656   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0       9.663  27.054   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0       2.380   4.640   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      17.763  42.442   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0       3.170  16.774   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      20.343  45.657   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0       6.381  -5.640   0.000  0.00  0.00           N+0
HETATM  104  O   UNK     0      13.248 -11.823   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       7.866  38.045   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       4.416  23.839   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       0.583  15.631   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       7.206  -8.177   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      19.009  49.507   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      14.025  -1.754   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      12.418  23.839   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      -1.533   3.735   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      20.397  39.410   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      21.676  52.587   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      25.677  56.437   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       1.134  -0.885   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      32.346  58.747   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      31.012  61.057   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      15.523  37.240   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       8.213  33.985   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       0.931  11.571   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      27.011  57.207   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      10.302  39.130   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      15.033  -9.841   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       8.417  21.529   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      11.624  29.603   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       4.341   7.190   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       3.082  19.989   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      17.675  45.657   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       6.469  -2.425   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      23.010  47.197   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       8.166  -3.658   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       7.171  27.054   0.000  0.00  0.00           O+0
HETATM  134  S   UNK     0      -0.111   4.640   0.000  0.00  0.00           S+0
HETATM  135  S   UNK     0      19.779  40.977   0.000  0.00  0.00           S+0
HETATM  136  S   UNK     0       5.186  15.309   0.000  0.00  0.00           S+0
HETATM  137  H   UNK     0      14.271  40.053   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      11.276  33.663   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0       3.994  11.249   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      19.009  46.427   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      11.920  -5.243   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      29.678  55.667   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0       9.751  25.379   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      -0.199   2.965   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      18.865  39.571   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      10.959  -9.762   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0       9.397  37.884   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0       5.750  23.069   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0       2.115  15.470   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0       7.526  -6.671   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0       3.763  -4.036   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      20.343  48.737   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7    8   11                                                       
CONECT    8    7   48                                                       
CONECT    9   10   34                                                       
CONECT   10    9   49                                                       
CONECT   11    7  103                                                       
CONECT   12   29   35                                                       
CONECT   13   36   50                                                       
CONECT   14   37   51                                                       
CONECT   15   38   52                                                       
CONECT   16   53   83                                                       
CONECT   17   54   81                                                       
CONECT   18   55   82                                                       
CONECT   19   56   84                                                       
CONECT   20   39  104                                                       
CONECT   21   40  105                                                       
CONECT   22   41  106                                                       
CONECT   23   42  107                                                       
CONECT   24   43  108                                                       
CONECT   25   44  133                                                       
CONECT   26   45  134                                                       
CONECT   27   46  136                                                       
CONECT   28   47  135                                                       
CONECT   29    1    2   12                                                  
CONECT   30    3   59   85  137                                             
CONECT   31    4   60   86  138                                             
CONECT   32    5   61   87  139                                             
CONECT   33    6   57  109  140                                             
CONECT   34    9   58   92  141                                             
CONECT   35   12   62   88  142                                             
CONECT   36   13   72   93  143                                             
CONECT   37   14   73   89  144                                             
CONECT   38   15   74   94  145                                             
CONECT   39   20   64   90  146                                             
CONECT   40   21   63   95  147                                             
CONECT   41   22   65   96  148                                             
CONECT   42   23   75   97  149                                             
CONECT   43   24   76   91  150                                             
CONECT   44   25   66   98                                                  
CONECT   45   26   67   99                                                  
CONECT   46   27   68  101                                                  
CONECT   47   28   69  100                                                  
CONECT   48    8   70  103  151                                             
CONECT   49   10   77  110                                                  
CONECT   50   13   78  111                                                  
CONECT   51   14   79  112                                                  
CONECT   52   15   80  113                                                  
CONECT   53   16   81  114                                                  
CONECT   54   17   88  115                                                  
CONECT   55   18   89  116                                                  
CONECT   56   19  117  118                                                  
CONECT   57   33   71  102  152                                             
CONECT   58   34   90   91                                                  
CONECT   59   30   94  119                                                  
CONECT   60   31   95  120                                                  
CONECT   61   32   97  121                                                  
CONECT   62   35   84  122                                                  
CONECT   63   40   85  123                                                  
CONECT   64   39   92  124                                                  
CONECT   65   41   93  125                                                  
CONECT   66   44   86  126                                                  
CONECT   67   45   87  127                                                  
CONECT   68   46   96  128                                                  
CONECT   69   47  102  129                                                  
CONECT   70   48   82  130                                                  
CONECT   71   57   83  131                                                  
CONECT   72   36   98  133                                                  
CONECT   73   37   99  134                                                  
CONECT   74   38  100  135                                                  
CONECT   75   42  101  136                                                  
CONECT   76   43  103  132                                                  
CONECT   77   49                                                            
CONECT   78   50                                                            
CONECT   79   51                                                            
CONECT   80   52                                                            
CONECT   81   17   53                                                       
CONECT   82   18   70                                                       
CONECT   83   16   71                                                       
CONECT   84   19   62                                                       
CONECT   85   30   63                                                       
CONECT   86   31   66                                                       
CONECT   87   32   67                                                       
CONECT   88   35   54                                                       
CONECT   89   37   55                                                       
CONECT   90   39   58                                                       
CONECT   91   43   58                                                       
CONECT   92   34   64                                                       
CONECT   93   36   65                                                       
CONECT   94   38   59                                                       
CONECT   95   40   60                                                       
CONECT   96   41   68                                                       
CONECT   97   42   61                                                       
CONECT   98   44   72                                                       
CONECT   99   45   73                                                       
CONECT  100   47   74                                                       
CONECT  101   46   75                                                       
CONECT  102   57   69                                                       
CONECT  103   11   48   76                                                  
CONECT  104   20                                                            
CONECT  105   21                                                            
CONECT  106   22                                                            
CONECT  107   23                                                            
CONECT  108   24                                                            
CONECT  109   33                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
CONECT  118   56                                                            
CONECT  119   59                                                            
CONECT  120   60                                                            
CONECT  121   61                                                            
CONECT  122   62                                                            
CONECT  123   63                                                            
CONECT  124   64                                                            
CONECT  125   65                                                            
CONECT  126   66                                                            
CONECT  127   67                                                            
CONECT  128   68                                                            
CONECT  129   69                                                            
CONECT  130   70                                                            
CONECT  131   71                                                            
CONECT  132   76                                                            
CONECT  133   25   72                                                       
CONECT  134   26   73                                                       
CONECT  135   28   74                                                       
CONECT  136   27   75                                                       
CONECT  137   30                                                            
CONECT  138   31                                                            
CONECT  139   32                                                            
CONECT  140   33                                                            
CONECT  141   34                                                            
CONECT  142   35                                                            
CONECT  143   36                                                            
CONECT  144   37                                                            
CONECT  145   38                                                            
CONECT  146   39                                                            
CONECT  147   40                                                            
CONECT  148   41                                                            
CONECT  149   42                                                            
CONECT  150   43                                                            
CONECT  151   48                                                            
CONECT  152   57                                                            
MASTER        0    0    0    0    0    0    0    0  152    0  314    0
END

Synonyms

Value

Source

2-{[(2S)-2-({2-[(2-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-{[(2S)-2-{[(2S)-2-[({2-[(1S)-1-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxy-2-{[hydroxy({1-[(2S)-3-hydroxy-2-{[(3S,6S)-5-hydroxy-3-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-3,6-dihydropyrazin-2-yl]amino}propanoyl]pyrrolidin-2-yl})methylidene]amino}ethylidene)amino]-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-oxazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-4-methylpentylidene]amino}acetate

Generator

Molecular Formula

C₇₆H₁₀₇N₂₇O₃₀S₃

Average Mass

1975.03

Monoisotopic Mass

1973.683928675

IUPAC Name

Traditional Name

{[(2S)-2-({2-[(2-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-{[(2S)-2-{[(2S)-2-[({2-[(1S)-1-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxy-2-{[hydroxy({1-[(2S)-3-hydroxy-2-{[(3S,6S)-5-hydroxy-3-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-3,6-dihydropyrazin-2-yl]amino}propanoyl]pyrrolidin-2-yl})methylidene]amino}ethylidene)amino]-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-oxazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-4-methylpentylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]([H])(N=C(O)C1=CSC(=N1)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(C)N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(C)N=C(O)C1=COC(=N1)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CO)N=C(O)C1=CSC(=N1)[C@]([H])(CO)N=C(O)[C@]([H])(C)N=C(O)C1=CSC(=N1)[C@]([H])(CC(O)=N)N=C(O)CN=C(O)C1([H])CCCN1C(=O)[C@]([H])(CO)NC1=N[C@@]([H])(CO)C(O)=N[C@@]1([H])CCC(O)=N)C(O)=NCC(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C76H107N27O30S3/c1-29(2)12-35(62(122)84-19-56(117)118)88-54(115)17-81-53(114)16-83-71(131)57(33(6)109)102-69(129)47-28-135-74(100-47)38(15-52(80)113)94-59(119)30(3)85-63(123)40(21-105)95-60(120)31(4)86-66(126)44-25-133-72(98-44)36(13-50(78)111)93-65(125)41(22-106)96-68(128)46-27-136-75(101-46)42(23-107)97-61(121)32(5)87-67(127)45-26-134-73(99-45)37(14-51(79)112)89-55(116)18-82-70(130)48-8-7-11-103(48)76(132)43(24-108)91-58-34(9-10-49(77)110)92-64(124)39(20-104)90-58/h25-43,48,57,104-109H,7-24H2,1-6H3,(H2,77,110)(H2,78,111)(H2,79,112)(H2,80,113)(H,81,114)(H,82,130)(H,83,131)(H,84,122)(H,85,123)(H,86,126)(H,87,127)(H,88,115)(H,89,116)(H,90,91)(H,92,124)(H,93,125)(H,94,119)(H,95,120)(H,96,128)(H,97,121)(H,102,129)(H,117,118)/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48?,57-/m0/s1

InChI Key

RSVIJELKMXTPMI-CKSXXEILSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
2,4-disubstituted 1,3-thiazole
2,4-disubstituted 1,3-oxazole
Imidolactam
Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Tertiary carboxylic acid amide
Pyrrolidine
Oxazole
Azole
Secondary alcohol
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	1.36	ALOGPS
logP	-1.6	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	55	ChemAxon
Hydrogen Donor Count	32	ChemAxon
Polar Surface Area	965.84 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	509.52 m³·mol⁻¹	ChemAxon
Polarizability	195.62 Å³	ChemAxon
Number of Rings	6	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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	1057.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	914.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	439.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	628.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	690.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	240.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1488.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1478.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	334.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	226.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	775.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	255.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	120.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	455.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	526.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	193.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	694.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1688.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1203.1

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

146684557

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Klebsazolicin (MMDBc0028159)

MOL for #<Metabolite:0x00007f2e2cee99e8>

3D MOL for #<Metabolite:0x00007f2e2cee99e8>

3D SDF for #<Metabolite:0x00007f2e2cee99e8>

3D-SDF for #<Metabolite:0x00007f2e2cee99e8>

PDB for #<Metabolite:0x00007f2e2cee99e8>

3D PDB for #<Metabolite:0x00007f2e2cee99e8>

SMILES for #<Metabolite:0x00007f2e2cee99e8>

INCHI for #<Metabolite:0x00007f2e2cee99e8>

Structure for #<Metabolite:0x00007f2e2cee99e8>

3D Structure for #<Metabolite:0x00007f2e2cee99e8>