MiMeDB: Showing metabocard for Thermophilin A (MMDBc0014171)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:17:24 UTC

Update Date

2022-08-31 06:37:21 UTC

Metabolite ID

MMDBc0014171

Metabolite Identification

Common Name

Thermophilin A

Description

Thermophilin A belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Thermophilin A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107172D          

117117  0  0  0  0            999 V2000
   18.5842    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -7.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0492   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5342    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6796   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2967   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8717   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3067    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -7.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5893    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -7.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2342   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9467    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3792    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5842   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5342    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4717    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7592   -5.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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117 27  1  0  0  0  0
M  END


  Mrv1652305152107172D          

117117  0  0  0  0            999 V2000
   18.5842    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3467   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1092   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0967   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0467   -5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0014171

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(CC(O)=N)N=C(O)C(N)CCSC)C(C)O)C(C)CC)C(C)O)C(O)=NC(CS)C(O)=NC(CCCCN)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(CC(O)=O)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(O)=O)C(O)=NC(C)C(O)=NC(CCC(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C74H121N17O24S2/c1-13-37(7)57(88-74(115)60(41(11)94)91-72(113)58(38(8)14-2)89-73(114)59(40(10)93)90-67(108)48(30-52(77)95)81-62(103)44(76)25-27-117-12)71(112)86-51(34-116)69(110)80-45(22-18-19-26-75)63(104)82-47(29-42-20-16-15-17-21-42)66(107)84-50(32-55(100)101)68(109)87-56(36(5)6)70(111)85-46(28-35(3)4)65(106)83-49(31-54(98)99)64(105)78-39(9)61(102)79-43(33-92)23-24-53(96)97/h15-17,20-21,33,35-41,43-51,56-60,93-94,116H,13-14,18-19,22-32,34,75-76H2,1-12H3,(H2,77,95)(H,78,105)(H,79,102)(H,80,110)(H,81,103)(H,82,104)(H,83,106)(H,84,107)(H,85,111)(H,86,112)(H,87,109)(H,88,115)(H,89,114)(H,90,108)(H,91,113)(H,96,97)(H,98,99)(H,100,101)

> <INCHI_KEY>
FTZLHLKTZNHYCV-UHFFFAOYSA-N

> <FORMULA>
C74H121N17O24S2

> <MOLECULAR_WEIGHT>
1697.0

> <EXACT_MASS>
1695.821180192

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
238

> <JCHEM_AVERAGE_POLARIZABILITY>
175.7551615771678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxypropylidene)amino]-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
6.729408619999997

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.013900283302761

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.620873501955855

> <JCHEM_POLAR_SURFACE_AREA>
721.8100000000004

> <JCHEM_REFRACTIVITY>
439.2282999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxypropylidene)amino]-5-oxopentanoic 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      34.690   7.836   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.550   2.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.070 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.760 -17.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.690 -13.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.380 -14.836   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.770   7.836   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.010   5.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.830 -10.835   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.158  -1.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.930   7.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.935  -2.084   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.460   6.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010   2.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.840  -1.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.070  -2.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.380  -1.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.080  -1.500   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.620  -1.500   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.840  -4.167   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.150  -2.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.310  -2.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.980 -14.836   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.210 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.792  -0.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.852  -0.628   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.984  -0.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.760 -14.836   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.150  -5.501   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.772   5.631   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.220  -9.502   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.000  -9.502   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.290 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.460   1.168   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.530 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.150 -13.503   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.000   6.503   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.240   3.835   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.600 -12.169   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.390  -0.166   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.390   7.836   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.380  -4.167   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.520 -14.836   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.033   1.554   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.770  -2.833   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.530 -13.503   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.690  -5.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.080   3.835   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.450 -10.835   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.460  -9.502   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.000   1.168   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.957   6.615   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.450  -8.168   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.770 -10.835   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.380 -12.169   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.770   5.169   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      44.700   3.835   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      41.774   1.322   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      41.620   6.503   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.830 -13.503   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      42.533   1.901   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.000  -4.167   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.910 -10.835   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      27.760 -12.169   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      35.460  -6.834   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      39.310   2.502   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.690 -10.835   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.770  -0.166   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      30.840 -12.169   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.000   3.835   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      43.930   5.169   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      42.390   2.502   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      40.080   6.503   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      44.392   0.296   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      45.084   2.681   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      42.401   6.082   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      23.140 -12.169   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      19.290 -13.503   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      37.000  -1.500   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      42.082   3.373   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0      35.460  -4.167   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      26.220 -12.169   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      34.690  -8.168   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      30.070 -13.503   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0      38.232   2.040   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      33.150 -10.835   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0      39.310   5.169   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      43.930   2.502   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      40.080   1.168   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      42.390   5.169   0.000  0.00  0.00           N+0
HETATM   92  O   UNK     0      18.520 -17.504   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      43.930  -0.166   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      41.620   9.170   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      40.696   8.133   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      13.900 -14.836   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      13.900 -17.504   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      23.910  -8.168   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      26.220  -6.834   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      37.000 -12.169   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      39.310 -10.835   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      21.600 -14.836   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      41.483   0.774   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      37.770  -5.501   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      23.140  -9.502   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      28.530 -10.835   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      37.000  -6.834   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      37.770   2.502   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      35.460 -12.169   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      39.310  -0.166   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      30.070 -10.835   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      35.460   3.835   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      44.700   6.503   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      41.620   3.835   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      39.310   7.836   0.000  0.00  0.00           O+0
HETATM  116  S   UNK     0      34.690   2.502   0.000  0.00  0.00           S+0
HETATM  117  S   UNK     0      46.435  -1.737   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   41                                                            
CONECT   12  117                                                            
CONECT   13    1   37                                                       
CONECT   14    2   38                                                       
CONECT   15   16   17                                                       
CONECT   16   15   20                                                       
CONECT   17   15   21                                                       
CONECT   18   19   22                                                       
CONECT   19   18   26                                                       
CONECT   20   16   42                                                       
CONECT   21   17   42                                                       
CONECT   22   18   45                                                       
CONECT   23   24   43                                                       
CONECT   24   23   53                                                       
CONECT   25   27   44                                                       
CONECT   26   19   75                                                       
CONECT   27   25  117                                                       
CONECT   28   35   46                                                       
CONECT   29   42   47                                                       
CONECT   30   48   52                                                       
CONECT   31   49   54                                                       
CONECT   32   50   55                                                       
CONECT   33   43   92                                                       
CONECT   34   51  116                                                       
CONECT   35    3    4   28                                                  
CONECT   36    5    6   56                                                  
CONECT   37    7   13   57                                                  
CONECT   38    8   14   58                                                  
CONECT   39    9   61   78                                                  
CONECT   40   10   59   93                                                  
CONECT   41   11   60   94                                                  
CONECT   42   20   21   29                                                  
CONECT   43   23   33   79                                                  
CONECT   44   25   62   76                                                  
CONECT   45   22   63   80                                                  
CONECT   46   28   65   85                                                  
CONECT   47   29   66   82                                                  
CONECT   48   30   67   81                                                  
CONECT   49   31   64   83                                                  
CONECT   50   32   68   84                                                  
CONECT   51   34   69   86                                                  
CONECT   52   30   77   95                                                  
CONECT   53   24   96   97                                                  
CONECT   54   31   98   99                                                  
CONECT   55   32  100  101                                                  
CONECT   56   36   70   87                                                  
CONECT   57   37   71   88                                                  
CONECT   58   38   72   89                                                  
CONECT   59   40   73   90                                                  
CONECT   60   41   74   91                                                  
CONECT   61   39   79  102                                                  
CONECT   62   44   81  103                                                  
CONECT   63   45   82  104                                                  
CONECT   64   49   78  105                                                  
CONECT   65   46   83  106                                                  
CONECT   66   47   84  107                                                  
CONECT   67   48   90  108                                                  
CONECT   68   50   87  109                                                  
CONECT   69   51   80  110                                                  
CONECT   70   56   85  111                                                  
CONECT   71   57   86  112                                                  
CONECT   72   58   91  113                                                  
CONECT   73   59   89  114                                                  
CONECT   74   60   88  115                                                  
CONECT   75   26                                                            
CONECT   76   44                                                            
CONECT   77   52                                                            
CONECT   78   39   64                                                       
CONECT   79   43   61                                                       
CONECT   80   45   69                                                       
CONECT   81   48   62                                                       
CONECT   82   47   63                                                       
CONECT   83   49   65                                                       
CONECT   84   50   66                                                       
CONECT   85   46   70                                                       
CONECT   86   51   71                                                       
CONECT   87   56   68                                                       
CONECT   88   57   74                                                       
CONECT   89   58   73                                                       
CONECT   90   59   67                                                       
CONECT   91   60   72                                                       
CONECT   92   33                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   52                                                            
CONECT   96   53                                                            
CONECT   97   53                                                            
CONECT   98   54                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   55                                                            
CONECT  102   61                                                            
CONECT  103   62                                                            
CONECT  104   63                                                            
CONECT  105   64                                                            
CONECT  106   65                                                            
CONECT  107   66                                                            
CONECT  108   67                                                            
CONECT  109   68                                                            
CONECT  110   69                                                            
CONECT  111   70                                                            
CONECT  112   71                                                            
CONECT  113   72                                                            
CONECT  114   73                                                            
CONECT  115   74                                                            
CONECT  116   34                                                            
CONECT  117   12   27                                                       
MASTER        0    0    0    0    0    0    0    0  117    0  234    0
END

Synonyms

Not Available

Molecular Formula

C₇₄H₁₂₁N₁₇O₂₄S₂

Average Mass

1697.0

Monoisotopic Mass

1695.821180192

IUPAC Name

4-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxypropylidene)amino]-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(CC(O)=N)N=C(O)C(N)CCSC)C(C)O)C(C)CC)C(C)O)C(O)=NC(CS)C(O)=NC(CCCCN)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(CC(O)=O)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(O)=O)C(O)=NC(C)C(O)=NC(CCC(O)=O)C=O

InChI Identifier

InChI=1S/C74H121N17O24S2/c1-13-37(7)57(88-74(115)60(41(11)94)91-72(113)58(38(8)14-2)89-73(114)59(40(10)93)90-67(108)48(30-52(77)95)81-62(103)44(76)25-27-117-12)71(112)86-51(34-116)69(110)80-45(22-18-19-26-75)63(104)82-47(29-42-20-16-15-17-21-42)66(107)84-50(32-55(100)101)68(109)87-56(36(5)6)70(111)85-46(28-35(3)4)65(106)83-49(31-54(98)99)64(105)78-39(9)61(102)79-43(33-92)23-24-53(96)97/h15-17,20-21,33,35-41,43-51,56-60,93-94,116H,13-14,18-19,22-32,34,75-76H2,1-12H3,(H2,77,95)(H,78,105)(H,79,102)(H,80,110)(H,81,103)(H,82,104)(H,83,106)(H,84,107)(H,85,111)(H,86,112)(H,87,109)(H,88,115)(H,89,114)(H,90,108)(H,91,113)(H,96,97)(H,98,99)(H,100,101)

InChI Key

FTZLHLKTZNHYCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Methionine or derivatives
Asparagine or derivatives
Aspartic acid or derivatives
Isoleucine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Gamma amino acid or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acyl-amine
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Secondary alcohol
Alkylthiol
Thioether
Carboxylic acid derivative
Sulfenyl compound
Dialkylthioether
Carboxylic acid
Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Aldehyde
Organic oxide
Alcohol
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	0.58	ALOGPS
logP	6.73	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	721.81 Å²	ChemAxon
Rotatable Bond Count	57	ChemAxon
Refractivity	439.23 m³·mol⁻¹	ChemAxon
Polarizability	175.76 Å³	ChemAxon
Number of Rings	1	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	Human	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586962

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 Thermophilin A (MMDBc0014171)

MOL for #<Metabolite:0x00007fdb0fd422a8>

3D MOL for #<Metabolite:0x00007fdb0fd422a8>

3D SDF for #<Metabolite:0x00007fdb0fd422a8>

3D-SDF for #<Metabolite:0x00007fdb0fd422a8>

PDB for #<Metabolite:0x00007fdb0fd422a8>

3D PDB for #<Metabolite:0x00007fdb0fd422a8>

SMILES for #<Metabolite:0x00007fdb0fd422a8>

INCHI for #<Metabolite:0x00007fdb0fd422a8>

Structure for #<Metabolite:0x00007fdb0fd422a8>

3D Structure for #<Metabolite:0x00007fdb0fd422a8>