MiMeDB: Showing metabocard for Curvopeptin-4 (MMDBc0013264)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:36:25 UTC

Update Date

2022-08-31 06:35:45 UTC

Metabolite ID

MMDBc0013264

Metabolite Identification

Common Name

Curvopeptin-4

Description

2-{2-[24-(3-{[6-amino-2-({2-[({24-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl}(hydroxy)methylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-2-oxo-4-phenylbutanamido)-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl]-2-oxoethyl}-4-methylpentanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. 2-{2-[24-(3-{[6-amino-2-({2-[({24-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl}(hydroxy)methylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-2-oxo-4-phenylbutanamido)-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl]-2-oxoethyl}-4-methylpentanoic acid is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106362D          

167170  0  0  0  0            999 V2000
    9.0100    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347    6.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796   10.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8470   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0546   10.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1671   11.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875    7.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7671    8.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152106362D          

167170  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0013264

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CC(CC(=O)C1CSCC(NC(=O)C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)C2CSCC(N=C(O)C(CC(C)C)N=C(O)C(CC(O)=O)N=C(O)CN=C(O)CN)C(O)=NC(=C)C(O)=NC(C)C(O)=NC(=C)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=N2)C(O)=NC(C)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(=C)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C111H170N24O30S2/c1-54(2)35-69(111(164)165)44-85(137)81-50-166-52-83(107(160)120-64(18)95(148)126-78(43-68-31-25-22-26-32-68)98(151)118-65(19)96(149)135-90(66(20)136)109(162)131-73(37-56(5)6)99(152)121-70(48-114-81)36-55(3)4)134-110(163)91(144)72(42-67-29-23-21-24-30-67)124-97(150)71(33-27-28-34-112)123-105(158)80(46-89(142)143)130-108(161)84-53-167-51-82(132-102(155)77(41-60(13)14)129-104(157)79(45-88(140)141)122-87(139)49-115-86(138)47-113)106(159)119-62(16)93(146)116-61(15)92(145)117-63(17)94(147)125-74(38-57(7)8)100(153)127-75(39-58(9)10)101(154)128-76(40-59(11)12)103(156)133-84/h21-26,29-32,54-61,64,66,69-84,90,114,136H,16-17,19,27-28,33-53,112-113H2,1-15,18,20H3,(H,115,138)(H,116,146)(H,117,145)(H,118,151)(H,119,159)(H,120,160)(H,121,152)(H,122,139)(H,123,158)(H,124,150)(H,125,147)(H,126,148)(H,127,153)(H,128,154)(H,129,157)(H,130,161)(H,131,162)(H,132,155)(H,133,156)(H,134,163)(H,135,149)(H,140,141)(H,142,143)(H,164,165)

> <INCHI_KEY>
NHQNFPXMNAJIFJ-UHFFFAOYSA-N

> <FORMULA>
C111H170N24O30S2

> <MOLECULAR_WEIGHT>
2384.84

> <EXACT_MASS>
2383.195612518

> <JCHEM_ACCEPTOR_COUNT>
53

> <JCHEM_ATOM_COUNT>
337

> <JCHEM_AVERAGE_POLARIZABILITY>
247.78673589249667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
28

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[24-(3-{[6-amino-2-({2-[({24-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl}(hydroxy)methylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-2-oxo-4-phenylbutanamido)-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl]-2-oxoethyl}-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
13.57796603033334

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
2.9787944423515156

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5932055153345743

> <JCHEM_POLAR_SURFACE_AREA>
911.2400000000006

> <JCHEM_REFRACTIVITY>
620.0555000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[24-(3-{[6-amino-2-({2-[({24-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl}(hydroxy)methylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-2-oxo-4-phenylbutanamido)-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl]-2-oxoethyl}-4-methylpentanoic 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      16.819   4.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.350   5.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.532  11.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.063  10.817   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.825  19.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.135  20.497   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.405  -4.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.125  -5.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.692   3.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.750   0.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.814   4.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.872   1.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.197   2.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.894   5.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.171  -3.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.827   1.792   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.189  -2.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.355  15.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.665  19.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.595  20.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.965  13.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.505  24.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.735  12.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.735  15.162   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.735  23.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.045  24.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.585   8.494   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.355   7.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.275  12.495   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.275  15.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.505  21.830   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.815  23.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.045   8.494   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.895   7.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.459   7.136   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.423  13.460   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.135  17.829   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.067  -3.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.411   1.993   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.533   3.243   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.750   3.761   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.585  13.828   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.815  20.497   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.099   9.779   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.675   9.236   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.345   9.827   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.238  17.011   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.217  12.161   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.926  12.949   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.055  12.495   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.513   4.736   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.745  13.828   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.030   4.529   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.876   5.710   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.006  12.034   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.365  19.163   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.866  -4.624   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.951   2.026   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.073   3.276   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.280   3.935   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.430  -2.158   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.567   0.442   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.448  -3.407   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.125  16.496   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.435  20.497   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.055  20.497   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.045  13.828   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.045  21.830   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.516   8.353   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.897  13.667   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.275   9.827   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.355  12.495   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.365  16.496   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.527  -3.340   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.670   0.643   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.792   1.893   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.834   4.998   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.355  20.497   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -9.145   9.061   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.575   8.494   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.739  12.421   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -5.160   3.237   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      10.975  15.162   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.345   4.493   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      15.156  10.996   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -7.624  15.599   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -8.843  11.711   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -11.289  10.648   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -0.575  11.161   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      13.285  19.163   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       7.895  12.495   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.109  -2.124   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -2.769  -0.874   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       4.247  -4.724   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       6.355  17.829   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      10.975  20.497   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       4.045  11.161   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       7.125  21.830   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      17.905  16.496   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       5.728  -2.024   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       4.131   0.609   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -7.304   4.824   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       0.994   3.209   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -8.531   7.649   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       0.965   8.494   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -5.906   1.726   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       9.435  15.162   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -0.575   5.826   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      14.055  17.829   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       8.665  13.828   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      13.990   8.145   0.000  0.00  0.00           C+0
HETATM  112  N   UNK     0       8.665   8.494   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      -7.322  18.249   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0      16.883  11.391   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0      -8.540  14.361   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      -1.229  -0.841   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0       1.908  -3.441   0.000  0.00  0.00           N+0
HETATM  118  N   UNK     0       8.665  21.830   0.000  0.00  0.00           N+0
HETATM  119  N   UNK     0      -5.107   0.409   0.000  0.00  0.00           N+0
HETATM  120  N   UNK     0       8.665  16.496   0.000  0.00  0.00           N+0
HETATM  121  N   UNK     0      18.675  15.162   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0      -8.229  10.299   0.000  0.00  0.00           N+0
HETATM  123  N   UNK     0       1.735   9.827   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0       5.585  11.161   0.000  0.00  0.00           N+0
HETATM  125  N   UNK     0       5.786  -4.691   0.000  0.00  0.00           N+0
HETATM  126  N   UNK     0       7.125  19.163   0.000  0.00  0.00           N+0
HETATM  127  N   UNK     0       6.469  -0.674   0.000  0.00  0.00           N+0
HETATM  128  N   UNK     0       3.332   1.926   0.000  0.00  0.00           N+0
HETATM  129  N   UNK     0      -9.448   6.411   0.000  0.00  0.00           N+0
HETATM  130  N   UNK     0      -1.345   7.160   0.000  0.00  0.00           N+0
HETATM  131  N   UNK     0      15.595  17.829   0.000  0.00  0.00           N+0
HETATM  132  N   UNK     0      -6.690   3.411   0.000  0.00  0.00           N+0
HETATM  133  N   UNK     0      -0.546   3.176   0.000  0.00  0.00           N+0
HETATM  134  N   UNK     0      10.205  13.828   0.000  0.00  0.00           N+0
HETATM  135  N   UNK     0      11.745  19.163   0.000  0.00  0.00           N+0
HETATM  136  O   UNK     0      13.285  21.830   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      13.630  10.788   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      -6.094  15.424   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0     -10.373  11.886   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0     -12.819  10.823   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0     -11.275  12.188   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0       0.965  11.161   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      -1.345  12.495   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       8.665  11.161   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0       1.850  -0.774   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0      -3.510  -2.224   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0       3.506  -6.074   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0       4.815  17.829   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      11.745  21.830   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0       2.638  11.787   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       6.355  23.164   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0      18.675  17.829   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0       4.463  -1.146   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0       3.390  -0.741   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0      -6.388   6.062   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0       1.734   4.559   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0      -7.001   7.474   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0       1.735   7.160   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0      -7.444   1.659   0.000  0.00  0.00           O+0
HETATM  160  O   UNK     0       8.028  14.536   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0       0.965   5.826   0.000  0.00  0.00           O+0
HETATM  162  O   UNK     0      13.285  16.496   0.000  0.00  0.00           O+0
HETATM  163  O   UNK     0       7.258  14.455   0.000  0.00  0.00           O+0
HETATM  164  O   UNK     0      13.047   9.363   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0      13.407   6.720   0.000  0.00  0.00           O+0
HETATM  166  S   UNK     0      13.285  13.828   0.000  0.00  0.00           S+0
HETATM  167  S   UNK     0      -4.196   5.535   0.000  0.00  0.00           S+0
CONECT    1   54                                                            
CONECT    2   54                                                            
CONECT    3   55                                                            
CONECT    4   55                                                            
CONECT    5   56                                                            
CONECT    6   56                                                            
CONECT    7   57                                                            
CONECT    8   57                                                            
CONECT    9   58                                                            
CONECT   10   58                                                            
CONECT   11   59                                                            
CONECT   12   59                                                            
CONECT   13   60                                                            
CONECT   14   60                                                            
CONECT   15   61                                                            
CONECT   16   62                                                            
CONECT   17   63                                                            
CONECT   18   64                                                            
CONECT   19   65                                                            
CONECT   20   66                                                            
CONECT   21   23   24                                                       
CONECT   22   25   26                                                       
CONECT   23   21   29                                                       
CONECT   24   21   30                                                       
CONECT   25   22   31                                                       
CONECT   26   22   32                                                       
CONECT   27   28   33                                                       
CONECT   28   27   34                                                       
CONECT   29   23   67                                                       
CONECT   30   24   67                                                       
CONECT   31   25   68                                                       
CONECT   32   26   68                                                       
CONECT   33   27   71                                                       
CONECT   34   28  112                                                       
CONECT   35   54   69                                                       
CONECT   36   55   70                                                       
CONECT   37   56   73                                                       
CONECT   38   57   74                                                       
CONECT   39   58   75                                                       
CONECT   40   59   76                                                       
CONECT   41   60   77                                                       
CONECT   42   67   72                                                       
CONECT   43   68   78                                                       
CONECT   44   69   85                                                       
CONECT   45   79   88                                                       
CONECT   46   80   89                                                       
CONECT   47   86  113                                                       
CONECT   48   70  114                                                       
CONECT   49   87  115                                                       
CONECT   50   81  166                                                       
CONECT   51   82  167                                                       
CONECT   52   83  166                                                       
CONECT   53   84  167                                                       
CONECT   54    1    2   35                                                  
CONECT   55    3    4   36                                                  
CONECT   56    5    6   37                                                  
CONECT   57    7    8   38                                                  
CONECT   58    9   10   39                                                  
CONECT   59   11   12   40                                                  
CONECT   60   13   14   41                                                  
CONECT   61   15   92  116                                                  
CONECT   62   16   93  119                                                  
CONECT   63   17   94  117                                                  
CONECT   64   18   95  120                                                  
CONECT   65   19   96  118                                                  
CONECT   66   20   90  136                                                  
CONECT   67   29   30   42                                                  
CONECT   68   31   32   43                                                  
CONECT   69   35   44  111                                                  
CONECT   70   36   48  121                                                  
CONECT   71   33   97  123                                                  
CONECT   72   42   91  124                                                  
CONECT   73   37   99  131                                                  
CONECT   74   38  100  125                                                  
CONECT   75   39  101  127                                                  
CONECT   76   40  103  128                                                  
CONECT   77   41  102  129                                                  
CONECT   78   43   98  126                                                  
CONECT   79   45  104  122                                                  
CONECT   80   46  105  130                                                  
CONECT   81   50   85  114                                                  
CONECT   82   51  106  132                                                  
CONECT   83   52  107  134                                                  
CONECT   84   53  108  133                                                  
CONECT   85   44   81  137                                                  
CONECT   86   47  115  138                                                  
CONECT   87   49  122  139                                                  
CONECT   88   45  140  141                                                  
CONECT   89   46  142  143                                                  
CONECT   90   66  109  135                                                  
CONECT   91   72  110  144                                                  
CONECT   92   61  117  145                                                  
CONECT   93   62  116  146                                                  
CONECT   94   63  125  147                                                  
CONECT   95   64  126  148                                                  
CONECT   96   65  135  149                                                  
CONECT   97   71  124  150                                                  
CONECT   98   78  118  151                                                  
CONECT   99   73  121  152                                                  
CONECT  100   74  127  153                                                  
CONECT  101   75  128  154                                                  
CONECT  102   77  132  155                                                  
CONECT  103   76  133  156                                                  
CONECT  104   79  129  157                                                  
CONECT  105   80  123  158                                                  
CONECT  106   82  119  159                                                  
CONECT  107   83  120  160                                                  
CONECT  108   84  130  161                                                  
CONECT  109   90  131  162                                                  
CONECT  110   91  134  163                                                  
CONECT  111   69  164  165                                                  
CONECT  112   34                                                            
CONECT  113   47                                                            
CONECT  114   48   81                                                       
CONECT  115   49   86                                                       
CONECT  116   61   93                                                       
CONECT  117   63   92                                                       
CONECT  118   65   98                                                       
CONECT  119   62  106                                                       
CONECT  120   64  107                                                       
CONECT  121   70   99                                                       
CONECT  122   79   87                                                       
CONECT  123   71  105                                                       
CONECT  124   72   97                                                       
CONECT  125   74   94                                                       
CONECT  126   78   95                                                       
CONECT  127   75  100                                                       
CONECT  128   76  101                                                       
CONECT  129   77  104                                                       
CONECT  130   80  108                                                       
CONECT  131   73  109                                                       
CONECT  132   82  102                                                       
CONECT  133   84  103                                                       
CONECT  134   83  110                                                       
CONECT  135   90   96                                                       
CONECT  136   66                                                            
CONECT  137   85                                                            
CONECT  138   86                                                            
CONECT  139   87                                                            
CONECT  140   88                                                            
CONECT  141   88                                                            
CONECT  142   89                                                            
CONECT  143   89                                                            
CONECT  144   91                                                            
CONECT  145   92                                                            
CONECT  146   93                                                            
CONECT  147   94                                                            
CONECT  148   95                                                            
CONECT  149   96                                                            
CONECT  150   97                                                            
CONECT  151   98                                                            
CONECT  152   99                                                            
CONECT  153  100                                                            
CONECT  154  101                                                            
CONECT  155  102                                                            
CONECT  156  103                                                            
CONECT  157  104                                                            
CONECT  158  105                                                            
CONECT  159  106                                                            
CONECT  160  107                                                            
CONECT  161  108                                                            
CONECT  162  109                                                            
CONECT  163  110                                                            
CONECT  164  111                                                            
CONECT  165  111                                                            
CONECT  166   50   52                                                       
CONECT  167   51   53                                                       
MASTER        0    0    0    0    0    0    0    0  167    0  340    0
END

Synonyms

Value

Source

Generator

Molecular Formula

C₁₁₁H₁₇₀N₂₄O₃₀S₂

Average Mass

2384.84

Monoisotopic Mass

2383.195612518

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(CC(=O)C1CSCC(NC(=O)C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)C2CSCC(N=C(O)C(CC(C)C)N=C(O)C(CC(O)=O)N=C(O)CN=C(O)CN)C(O)=NC(=C)C(O)=NC(C)C(O)=NC(=C)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=N2)C(O)=NC(C)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(=C)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)CN1)C(O)=O

InChI Identifier

InChI=1S/C111H170N24O30S2/c1-54(2)35-69(111(164)165)44-85(137)81-50-166-52-83(107(160)120-64(18)95(148)126-78(43-68-31-25-22-26-32-68)98(151)118-65(19)96(149)135-90(66(20)136)109(162)131-73(37-56(5)6)99(152)121-70(48-114-81)36-55(3)4)134-110(163)91(144)72(42-67-29-23-21-24-30-67)124-97(150)71(33-27-28-34-112)123-105(158)80(46-89(142)143)130-108(161)84-53-167-51-82(132-102(155)77(41-60(13)14)129-104(157)79(45-88(140)141)122-87(139)49-115-86(138)47-113)106(159)119-62(16)93(146)116-61(15)92(145)117-63(17)94(147)125-74(38-57(7)8)100(153)127-75(39-58(9)10)101(154)128-76(40-59(11)12)103(156)133-84/h21-26,29-32,54-61,64,66,69-84,90,114,136H,16-17,19,27-28,33-53,112-113H2,1-15,18,20H3,(H,115,138)(H,116,146)(H,117,145)(H,118,151)(H,119,159)(H,120,160)(H,121,152)(H,122,139)(H,123,158)(H,124,150)(H,125,147)(H,126,148)(H,127,153)(H,128,154)(H,129,157)(H,130,161)(H,131,162)(H,132,155)(H,133,156)(H,134,163)(H,135,149)(H,140,141)(H,142,143)(H,164,165)

InChI Key

NHQNFPXMNAJIFJ-UHFFFAOYSA-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
Cyclic alpha peptide
Leucine or derivatives
Aspartic acid or derivatives
Delta amino acid or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Tricarboxylic acid or derivatives
Gamma-keto acid
Hydroxy fatty acid
Thia fatty acid
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Keto acid
N-acyl-amine
Benzenoid
Alpha-aminoketone
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Ketone
Lactam
Dialkylthioether
Organoheterocyclic compound
Azacycle
Thioether
Secondary aliphatic amine
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Primary amine
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organooxygen compound
Organopnictogen 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	0.024 g/L	ALOGPS
logP	1.1	ALOGPS
logP	13.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	53	ChemAxon
Hydrogen Donor Count	28	ChemAxon
Polar Surface Area	911.24 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	620.06 m³·mol⁻¹	ChemAxon
Polarizability	247.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	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

78444837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586688

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 Curvopeptin-4 (MMDBc0013264)

MOL for #<Metabolite:0x00007f46e0f3d080>

3D MOL for #<Metabolite:0x00007f46e0f3d080>

3D SDF for #<Metabolite:0x00007f46e0f3d080>

3D-SDF for #<Metabolite:0x00007f46e0f3d080>

PDB for #<Metabolite:0x00007f46e0f3d080>

3D PDB for #<Metabolite:0x00007f46e0f3d080>

SMILES for #<Metabolite:0x00007f46e0f3d080>

INCHI for #<Metabolite:0x00007f46e0f3d080>

Structure for #<Metabolite:0x00007f46e0f3d080>

3D Structure for #<Metabolite:0x00007f46e0f3d080>