MiMeDB: Showing metabocard for Leucocin C-TA33a (MMDBc0002125)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:38:48 UTC

Update Date

2022-08-31 06:18:58 UTC

Metabolite ID

MMDBc0002125

Metabolite Identification

Common Name

Leucocin C-TA33a

Description

Leucocin C-TA33a belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Leucocin C-TA33a is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122382D          

 85 86  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0215    6.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  7  2  0  0  0  0
 23  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  2  0  0  0  0
 25  9  2  0  0  0  0
 25 10  1  0  0  0  0
 26  6  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 19  1  0  0  0  0
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 33 15  1  0  0  0  0
 34 17  1  0  0  0  0
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 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 37  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 29  1  0  0  0  0
 42 28  1  0  0  0  0
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 44 31  1  0  0  0  0
 45 36  1  0  0  0  0
 46 11  1  0  0  0  0
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 48 32  2  0  0  0  0
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 51 16  1  0  0  0  0
 51 20  2  0  0  0  0
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 52 40  2  0  0  0  0
 53 18  1  4  0  0  0
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M  END


  Mrv1652305142122382D          

 85 86  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  7  2  0  0  0  0
 23  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  2  0  0  0  0
 25  9  2  0  0  0  0
 25 10  1  0  0  0  0
 26  6  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 19  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 37  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 29  1  0  0  0  0
 42 28  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 36  1  0  0  0  0
 46 11  1  0  0  0  0
 47 26  1  0  0  0  0
 48 32  2  0  0  0  0
 49 33  2  0  0  0  0
 50 38  2  0  0  0  0
 51 16  1  0  0  0  0
 51 20  2  0  0  0  0
 52 17  1  4  0  0  0
 52 40  2  0  0  0  0
 53 18  1  4  0  0  0
 53 41  2  0  0  0  0
 54 20  1  0  0  0  0
 54 24  1  0  0  0  0
 55 29  1  4  0  0  0
 55 34  2  0  0  0  0
 56 30  1  4  0  0  0
 56 39  2  0  0  0  0
 57 27  1  4  0  0  0
 57 43  2  0  0  0  0
 58 28  1  4  0  0  0
 58 45  2  0  0  0  0
 59 31  1  4  0  0  0
 59 42  2  0  0  0  0
 60 35  2  0  0  0  0
 60 36  1  4  0  0  0
 61 37  1  4  0  0  0
 61 44  2  0  0  0  0
 22 62  1  6  0  0  0
 63 25  1  0  0  0  0
 64 32  1  0  0  0  0
 65 33  1  0  0  0  0
 66 34  1  0  0  0  0
 67 35  1  0  0  0  0
 68 38  1  0  0  0  0
 69 39  1  0  0  0  0
 70 40  1  0  0  0  0
 71 41  1  0  0  0  0
 72 42  1  0  0  0  0
 73 43  1  0  0  0  0
 74 44  1  0  0  0  0
 75 45  1  0  0  0  0
 76 19  1  0  0  0  0
 22 77  1  6  0  0  0
 78 26  1  0  0  0  0
 79 27  1  0  0  0  0
 80 28  1  0  0  0  0
 81 29  1  0  0  0  0
 82 30  1  0  0  0  0
 83 31  1  0  0  0  0
 84 36  1  0  0  0  0
 85 37  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002125

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)C([H])(N=C(O)C([H])(CS)N=C(O)C([H])(CC1=CN=CN1)N=C(O)C([H])(N=C(O)CN=C(O)C([H])(CC(O)=N)N=C(O)CN=C(O)C([H])(CC1=CC=C(O)C=C1)N=C(O)C([H])(CC(O)=N)N=C(O)C([H])(N)CCCCN)C(C)C)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N16O14S/c1-21(2)36(45(75)58-28(13-24-16-51-20-54-24)42(72)59-31(19-76)44(74)61-37(22(3)62)38(50)68)60-35(67)18-53-41(71)29(14-32(48)64)55-34(66)17-52-40(70)27(12-23-7-9-25(63)10-8-23)57-43(73)30(15-33(49)65)56-39(69)26(47)6-4-5-11-46/h7-10,16,20-22,26-31,36-37,62-63,76H,4-6,11-15,17-19,46-47H2,1-3H3,(H2,48,64)(H2,49,65)(H2,50,68)(H,51,54)(H,52,70)(H,53,71)(H,55,66)(H,56,69)(H,57,73)(H,58,75)(H,59,72)(H,60,67)(H,61,74)/t22-,26?,27?,28?,29?,30?,31?,36?,37?/m1/s1

> <INCHI_KEY>
XNHDORMSXNDQMQ-NKHNYZCGSA-N

> <FORMULA>
C45H70N16O14S

> <MOLECULAR_WEIGHT>
1091.21

> <EXACT_MASS>
1090.497812172

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
111.12629162677788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]-N-(1-{[({1-[({[1-({1-[(1-{[(2R)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)butanediimidic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.3416156963333284

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.0624167924974683

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6624254441077735

> <JCHEM_POLAR_SURFACE_AREA>
546.7300000000004

> <JCHEM_REFRACTIVITY>
306.38679999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]-N-(1-{[({1-[({[1-({1-[(1-{[(2R)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(3H-imidazol-4-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)butanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.076  12.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.337  10.468   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      13.337   3.080   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      13.107  11.802   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      10.830  10.788   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       6.668  14.630   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       8.002   7.700   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       2.667  15.400   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0       0.000  16.940   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000  12.320   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   76  S   UNK     0       6.668  17.710   0.000  0.00  0.00           S+0
HETATM   77  H   UNK     0       0.000  13.860   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.000  -9.240   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.002  -4.620   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.002  13.860   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.003   2.310   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.667  -4.620   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.001  16.170   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.335   9.240   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.667  13.860   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4    5    6                                                       
CONECT    5    4   11                                                       
CONECT    6    4   26                                                       
CONECT    7    9   23                                                       
CONECT    8   10   23                                                       
CONECT    9    7   25                                                       
CONECT   10    8   25                                                       
CONECT   11    5   46                                                       
CONECT   12   23   27                                                       
CONECT   13   24   28                                                       
CONECT   14   29   32                                                       
CONECT   15   30   33                                                       
CONECT   16   24   51                                                       
CONECT   17   34   52                                                       
CONECT   18   35   53                                                       
CONECT   19   31   76                                                       
CONECT   20   51   54                                                       
CONECT   21    1    2   36                                                  
CONECT   22    3   37   62   77                                             
CONECT   23    7    8   12                                                  
CONECT   24   13   16   54                                                  
CONECT   25    9   10   63                                                  
CONECT   26    6   39   47   78                                             
CONECT   27   12   40   57   79                                             
CONECT   28   13   42   58   80                                             
CONECT   29   14   41   55   81                                             
CONECT   30   15   43   56   82                                             
CONECT   31   19   44   59   83                                             
CONECT   32   14   48   64                                                  
CONECT   33   15   49   65                                                  
CONECT   34   17   55   66                                                  
CONECT   35   18   60   67                                                  
CONECT   36   21   45   60   84                                             
CONECT   37   22   38   61   85                                             
CONECT   38   37   50   68                                                  
CONECT   39   26   56   69                                                  
CONECT   40   27   52   70                                                  
CONECT   41   29   53   71                                                  
CONECT   42   28   59   72                                                  
CONECT   43   30   57   73                                                  
CONECT   44   31   61   74                                                  
CONECT   45   36   58   75                                                  
CONECT   46   11                                                            
CONECT   47   26                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   38                                                            
CONECT   51   16   20                                                       
CONECT   52   17   40                                                       
CONECT   53   18   41                                                       
CONECT   54   20   24                                                       
CONECT   55   29   34                                                       
CONECT   56   30   39                                                       
CONECT   57   27   43                                                       
CONECT   58   28   45                                                       
CONECT   59   31   42                                                       
CONECT   60   35   36                                                       
CONECT   61   37   44                                                       
CONECT   62   22                                                            
CONECT   63   25                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   19                                                            
CONECT   77   22                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

Synonyms

Not Available

Molecular Formula

C₄₅H₇₀N₁₆O₁₄S

Average Mass

1091.21

Monoisotopic Mass

1090.497812172

IUPAC Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]-N-(1-{[({1-[({[1-({1-[(1-{[(2R)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)butanediimidic acid

Traditional Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]-N-(1-{[({1-[({[1-({1-[(1-{[(2R)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(3H-imidazol-4-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)butanediimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)C([H])(N=C(O)C([H])(CS)N=C(O)C([H])(CC1=CN=CN1)N=C(O)C([H])(N=C(O)CN=C(O)C([H])(CC(O)=N)N=C(O)CN=C(O)C([H])(CC1=CC=C(O)C=C1)N=C(O)C([H])(CC(O)=N)N=C(O)C([H])(N)CCCCN)C(C)C)C(O)=N

InChI Identifier

InChI=1S/C45H70N16O14S/c1-21(2)36(45(75)58-28(13-24-16-51-20-54-24)42(72)59-31(19-76)44(74)61-37(22(3)62)38(50)68)60-35(67)18-53-41(71)29(14-32(48)64)55-34(66)17-52-40(70)27(12-23-7-9-25(63)10-8-23)57-43(73)30(15-33(49)65)56-39(69)26(47)6-4-5-11-46/h7-10,16,20-22,26-31,36-37,62-63,76H,4-6,11-15,17-19,46-47H2,1-3H3,(H2,48,64)(H2,49,65)(H2,50,68)(H,51,54)(H,52,70)(H,53,71)(H,55,66)(H,56,69)(H,57,73)(H,58,75)(H,59,72)(H,60,67)(H,61,74)/t22-,26?,27?,28?,29?,30?,31?,36?,37?/m1/s1

InChI Key

XNHDORMSXNDQMQ-NKHNYZCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Asparagine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Fatty amide
Imidazole
Azole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Alkylthiol
Alcohol
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.1 g/L	ALOGPS
logP	0.83	ALOGPS
logP	0.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	546.73 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	306.39 m³·mol⁻¹	ChemAxon
Polarizability	111.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

78445475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583454

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 Leucocin C-TA33a (MMDBc0002125)

MOL for #<Metabolite:0x00007f46e03a7c70>

3D MOL for #<Metabolite:0x00007f46e03a7c70>

3D SDF for #<Metabolite:0x00007f46e03a7c70>

3D-SDF for #<Metabolite:0x00007f46e03a7c70>

PDB for #<Metabolite:0x00007f46e03a7c70>

3D PDB for #<Metabolite:0x00007f46e03a7c70>

SMILES for #<Metabolite:0x00007f46e03a7c70>

INCHI for #<Metabolite:0x00007f46e03a7c70>

Structure for #<Metabolite:0x00007f46e03a7c70>

3D Structure for #<Metabolite:0x00007f46e03a7c70>