MiMeDB: Showing metabocard for Curvopeptin-5 (MMDBc0006697)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:09:00 UTC

Update Date

2022-08-31 06:25:52 UTC

Metabolite ID

MMDBc0006697

Metabolite Identification

Common Name

Curvopeptin-5

Description

Curvopeptin-5 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Curvopeptin-5 is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102092D          

171174  0  0  0  0            999 V2000
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    4.3525   -3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END


  Mrv1652305152102092D          

171174  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0006697

> <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)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/C113H173N25O31S2/c1-55(2)35-70(113(168)169)44-86(140)82-51-170-53-84(109(164)123-65(18)97(152)129-79(43-69-31-25-22-26-32-69)100(155)121-66(19)98(153)138-92(67(20)139)111(166)134-74(37-57(5)6)101(156)124-71(48-116-82)36-56(3)4)137-112(167)93(148)73(42-68-29-23-21-24-30-68)127-99(154)72(33-27-28-34-114)126-107(162)81(46-91(146)147)133-110(165)85-54-171-52-83(135-104(159)78(41-61(13)14)132-106(161)80(45-90(144)145)125-89(143)50-118-88(142)49-117-87(141)47-115)108(163)122-63(16)95(150)119-62(15)94(149)120-64(17)96(151)128-75(38-58(7)8)102(157)130-76(39-59(9)10)103(158)131-77(40-60(11)12)105(160)136-85/h21-26,29-32,55-62,65,67,70-85,92,116,139H,16-17,19,27-28,33-54,114-115H2,1-15,18,20H3,(H,117,141)(H,118,142)(H,119,150)(H,120,149)(H,121,155)(H,122,163)(H,123,164)(H,124,156)(H,125,143)(H,126,162)(H,127,154)(H,128,151)(H,129,152)(H,130,157)(H,131,158)(H,132,161)(H,133,165)(H,134,166)(H,135,159)(H,136,160)(H,137,167)(H,138,153)(H,144,145)(H,146,147)(H,168,169)

> <INCHI_KEY>
SEXSCYXNSYPMAA-UHFFFAOYSA-N

> <FORMULA>
C113H173N25O31S2

> <MOLECULAR_WEIGHT>
2441.89

> <EXACT_MASS>
2440.217076239

> <JCHEM_ACCEPTOR_COUNT>
55

> <JCHEM_ATOM_COUNT>
344

> <JCHEM_AVERAGE_POLARIZABILITY>
252.96645390172466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)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>
1.07

> <JCHEM_LOGP>
13.292286917666672

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
2.9745147840088664

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5850577023150274

> <JCHEM_POLAR_SURFACE_AREA>
943.8300000000007

> <JCHEM_REFRACTIVITY>
633.3807000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)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      -9.145   9.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.001   7.474   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      -9.448   6.411   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     -13.727   2.872   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     -12.793  -9.315   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     -13.104  -5.253   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.885  -1.365   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.055  12.495   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.513   4.736   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.745  13.828   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.030   4.529   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.876   5.710   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.006  12.034   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.365  19.163   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.866  -4.624   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.951   2.026   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.073   3.276   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.531   7.649   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.430  -2.158   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.567   0.442   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.448  -3.407   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.125  16.496   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.435  20.497   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.055  20.497   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.045  13.828   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.045  21.830   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.516   8.353   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      17.897  13.667   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.275   9.827   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.355  12.495   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.365  16.496   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.527  -3.340   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.670   0.643   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.792   1.893   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -8.834   4.998   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.355  20.497   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -12.197   2.698   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.575   8.494   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      15.739  12.421   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -5.160   3.237   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      10.975  15.162   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -1.345   4.493   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.156  10.996   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -13.406  -7.903   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -12.188  -4.015   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -12.499   0.047   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -14.643   1.634   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -0.575  11.161   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      13.285  19.163   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       7.895  12.495   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       1.109  -2.124   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -2.769  -0.874   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       4.247  -4.724   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       6.355  17.829   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      10.975  20.497   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       4.045  11.161   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       7.125  21.830   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      17.905  16.496   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       5.728  -2.024   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       4.131   0.609   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -7.304   4.824   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       0.994   3.209   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -11.280   3.935   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       0.965   8.494   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -5.906   1.726   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       9.435  15.162   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -0.575   5.826   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      14.055  17.829   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       8.665  13.828   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      13.990   8.145   0.000  0.00  0.00           C+0
HETATM  114  N   UNK     0       8.665   8.494   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0     -13.709 -10.553   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      16.883  11.391   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0     -12.490  -6.665   0.000  0.00  0.00           N+0
HETATM  118  N   UNK     0     -12.801  -2.603   0.000  0.00  0.00           N+0
HETATM  119  N   UNK     0      -1.229  -0.841   0.000  0.00  0.00           N+0
HETATM  120  N   UNK     0       1.908  -3.441   0.000  0.00  0.00           N+0
HETATM  121  N   UNK     0       8.665  21.830   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0      -5.107   0.409   0.000  0.00  0.00           N+0
HETATM  123  N   UNK     0       8.665  16.496   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0      18.675  15.162   0.000  0.00  0.00           N+0
HETATM  125  N   UNK     0     -11.583   1.285   0.000  0.00  0.00           N+0
HETATM  126  N   UNK     0       1.735   9.827   0.000  0.00  0.00           N+0
HETATM  127  N   UNK     0       5.585  11.161   0.000  0.00  0.00           N+0
HETATM  128  N   UNK     0       5.786  -4.691   0.000  0.00  0.00           N+0
HETATM  129  N   UNK     0       7.125  19.163   0.000  0.00  0.00           N+0
HETATM  130  N   UNK     0       6.469  -0.674   0.000  0.00  0.00           N+0
HETATM  131  N   UNK     0       3.332   1.926   0.000  0.00  0.00           N+0
HETATM  132  N   UNK     0      -9.750   3.761   0.000  0.00  0.00           N+0
HETATM  133  N   UNK     0      -1.345   7.160   0.000  0.00  0.00           N+0
HETATM  134  N   UNK     0      15.595  17.829   0.000  0.00  0.00           N+0
HETATM  135  N   UNK     0      -6.690   3.411   0.000  0.00  0.00           N+0
HETATM  136  N   UNK     0      -0.546   3.176   0.000  0.00  0.00           N+0
HETATM  137  N   UNK     0      10.205  13.828   0.000  0.00  0.00           N+0
HETATM  138  N   UNK     0      11.745  19.163   0.000  0.00  0.00           N+0
HETATM  139  O   UNK     0      13.285  21.830   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      13.630  10.788   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0     -14.937  -7.728   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0     -10.658  -4.190   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0     -14.029   0.222   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0     -14.976   0.131   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0     -16.173   1.809   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0       0.965  11.161   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      -1.345  12.495   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0       8.665  11.161   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0       1.850  -0.774   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0      -3.510  -2.224   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       3.506  -6.074   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0       4.815  17.829   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0      11.745  21.830   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0       2.638  11.787   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0       6.355  23.164   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      18.675  17.829   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0       4.463  -1.146   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0       3.390  -0.741   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0      -6.388   6.062   0.000  0.00  0.00           O+0
HETATM  160  O   UNK     0       1.734   4.559   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0     -11.894   5.348   0.000  0.00  0.00           O+0
HETATM  162  O   UNK     0       1.735   7.160   0.000  0.00  0.00           O+0
HETATM  163  O   UNK     0      -7.444   1.659   0.000  0.00  0.00           O+0
HETATM  164  O   UNK     0       8.028  14.536   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0       0.965   5.826   0.000  0.00  0.00           O+0
HETATM  166  O   UNK     0      13.285  16.496   0.000  0.00  0.00           O+0
HETATM  167  O   UNK     0       7.258  14.455   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0      13.047   9.363   0.000  0.00  0.00           O+0
HETATM  169  O   UNK     0      13.407   6.720   0.000  0.00  0.00           O+0
HETATM  170  S   UNK     0      13.285  13.828   0.000  0.00  0.00           S+0
HETATM  171  S   UNK     0      -4.196   5.535   0.000  0.00  0.00           S+0
CONECT    1   55                                                            
CONECT    2   55                                                            
CONECT    3   56                                                            
CONECT    4   56                                                            
CONECT    5   57                                                            
CONECT    6   57                                                            
CONECT    7   58                                                            
CONECT    8   58                                                            
CONECT    9   59                                                            
CONECT   10   59                                                            
CONECT   11   60                                                            
CONECT   12   60                                                            
CONECT   13   61                                                            
CONECT   14   61                                                            
CONECT   15   62                                                            
CONECT   16   63                                                            
CONECT   17   64                                                            
CONECT   18   65                                                            
CONECT   19   66                                                            
CONECT   20   67                                                            
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   68                                                       
CONECT   30   24   68                                                       
CONECT   31   25   69                                                       
CONECT   32   26   69                                                       
CONECT   33   27   72                                                       
CONECT   34   28  114                                                       
CONECT   35   55   70                                                       
CONECT   36   56   71                                                       
CONECT   37   57   74                                                       
CONECT   38   58   75                                                       
CONECT   39   59   76                                                       
CONECT   40   60   77                                                       
CONECT   41   61   78                                                       
CONECT   42   68   73                                                       
CONECT   43   69   79                                                       
CONECT   44   70   86                                                       
CONECT   45   80   90                                                       
CONECT   46   81   91                                                       
CONECT   47   87  115                                                       
CONECT   48   71  116                                                       
CONECT   49   88  117                                                       
CONECT   50   89  118                                                       
CONECT   51   82  170                                                       
CONECT   52   83  171                                                       
CONECT   53   84  170                                                       
CONECT   54   85  171                                                       
CONECT   55    1    2   35                                                  
CONECT   56    3    4   36                                                  
CONECT   57    5    6   37                                                  
CONECT   58    7    8   38                                                  
CONECT   59    9   10   39                                                  
CONECT   60   11   12   40                                                  
CONECT   61   13   14   41                                                  
CONECT   62   15   94  119                                                  
CONECT   63   16   95  122                                                  
CONECT   64   17   96  120                                                  
CONECT   65   18   97  123                                                  
CONECT   66   19   98  121                                                  
CONECT   67   20   92  139                                                  
CONECT   68   29   30   42                                                  
CONECT   69   31   32   43                                                  
CONECT   70   35   44  113                                                  
CONECT   71   36   48  124                                                  
CONECT   72   33   99  126                                                  
CONECT   73   42   93  127                                                  
CONECT   74   37  101  134                                                  
CONECT   75   38  102  128                                                  
CONECT   76   39  103  130                                                  
CONECT   77   40  105  131                                                  
CONECT   78   41  104  132                                                  
CONECT   79   43  100  129                                                  
CONECT   80   45  106  125                                                  
CONECT   81   46  107  133                                                  
CONECT   82   51   86  116                                                  
CONECT   83   52  108  135                                                  
CONECT   84   53  109  137                                                  
CONECT   85   54  110  136                                                  
CONECT   86   44   82  140                                                  
CONECT   87   47  117  141                                                  
CONECT   88   49  118  142                                                  
CONECT   89   50  125  143                                                  
CONECT   90   45  144  145                                                  
CONECT   91   46  146  147                                                  
CONECT   92   67  111  138                                                  
CONECT   93   73  112  148                                                  
CONECT   94   62  120  149                                                  
CONECT   95   63  119  150                                                  
CONECT   96   64  128  151                                                  
CONECT   97   65  129  152                                                  
CONECT   98   66  138  153                                                  
CONECT   99   72  127  154                                                  
CONECT  100   79  121  155                                                  
CONECT  101   74  124  156                                                  
CONECT  102   75  130  157                                                  
CONECT  103   76  131  158                                                  
CONECT  104   78  135  159                                                  
CONECT  105   77  136  160                                                  
CONECT  106   80  132  161                                                  
CONECT  107   81  126  162                                                  
CONECT  108   83  122  163                                                  
CONECT  109   84  123  164                                                  
CONECT  110   85  133  165                                                  
CONECT  111   92  134  166                                                  
CONECT  112   93  137  167                                                  
CONECT  113   70  168  169                                                  
CONECT  114   34                                                            
CONECT  115   47                                                            
CONECT  116   48   82                                                       
CONECT  117   49   87                                                       
CONECT  118   50   88                                                       
CONECT  119   62   95                                                       
CONECT  120   64   94                                                       
CONECT  121   66  100                                                       
CONECT  122   63  108                                                       
CONECT  123   65  109                                                       
CONECT  124   71  101                                                       
CONECT  125   80   89                                                       
CONECT  126   72  107                                                       
CONECT  127   73   99                                                       
CONECT  128   75   96                                                       
CONECT  129   79   97                                                       
CONECT  130   76  102                                                       
CONECT  131   77  103                                                       
CONECT  132   78  106                                                       
CONECT  133   81  110                                                       
CONECT  134   74  111                                                       
CONECT  135   83  104                                                       
CONECT  136   85  105                                                       
CONECT  137   84  112                                                       
CONECT  138   92   98                                                       
CONECT  139   67                                                            
CONECT  140   86                                                            
CONECT  141   87                                                            
CONECT  142   88                                                            
CONECT  143   89                                                            
CONECT  144   90                                                            
CONECT  145   90                                                            
CONECT  146   91                                                            
CONECT  147   91                                                            
CONECT  148   93                                                            
CONECT  149   94                                                            
CONECT  150   95                                                            
CONECT  151   96                                                            
CONECT  152   97                                                            
CONECT  153   98                                                            
CONECT  154   99                                                            
CONECT  155  100                                                            
CONECT  156  101                                                            
CONECT  157  102                                                            
CONECT  158  103                                                            
CONECT  159  104                                                            
CONECT  160  105                                                            
CONECT  161  106                                                            
CONECT  162  107                                                            
CONECT  163  108                                                            
CONECT  164  109                                                            
CONECT  165  110                                                            
CONECT  166  111                                                            
CONECT  167  112                                                            
CONECT  168  113                                                            
CONECT  169  113                                                            
CONECT  170   51   53                                                       
CONECT  171   52   54                                                       
MASTER        0    0    0    0    0    0    0    0  171    0  348    0
END

Synonyms

Not Available

Molecular Formula

C₁₁₃H₁₇₃N₂₅O₃₁S₂

Average Mass

2441.89

Monoisotopic Mass

2440.217076239

IUPAC Name

2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)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

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)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/C113H173N25O31S2/c1-55(2)35-70(113(168)169)44-86(140)82-51-170-53-84(109(164)123-65(18)97(152)129-79(43-69-31-25-22-26-32-69)100(155)121-66(19)98(153)138-92(67(20)139)111(166)134-74(37-57(5)6)101(156)124-71(48-116-82)36-56(3)4)137-112(167)93(148)73(42-68-29-23-21-24-30-68)127-99(154)72(33-27-28-34-114)126-107(162)81(46-91(146)147)133-110(165)85-54-171-52-83(135-104(159)78(41-61(13)14)132-106(161)80(45-90(144)145)125-89(143)50-118-88(142)49-117-87(141)47-115)108(163)122-63(16)95(150)119-62(15)94(149)120-64(17)96(151)128-75(38-58(7)8)102(157)130-76(39-59(9)10)103(158)131-77(40-60(11)12)105(160)136-85/h21-26,29-32,55-62,65,67,70-85,92,116,139H,16-17,19,27-28,33-54,114-115H2,1-15,18,20H3,(H,117,141)(H,118,142)(H,119,150)(H,120,149)(H,121,155)(H,122,163)(H,123,164)(H,124,156)(H,125,143)(H,126,162)(H,127,154)(H,128,151)(H,129,152)(H,130,157)(H,131,158)(H,132,161)(H,133,165)(H,134,166)(H,135,159)(H,136,160)(H,137,167)(H,138,153)(H,144,145)(H,146,147)(H,168,169)

InChI Key

SEXSCYXNSYPMAA-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	0.027 g/L	ALOGPS
logP	1.07	ALOGPS
logP	13.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	55	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	943.83 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	633.38 m³·mol⁻¹	ChemAxon
Polarizability	252.97 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

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

78444788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584786

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-5 (MMDBc0006697)

MOL for #<Metabolite:0x00007fdb71d13770>

3D MOL for #<Metabolite:0x00007fdb71d13770>

3D SDF for #<Metabolite:0x00007fdb71d13770>

3D-SDF for #<Metabolite:0x00007fdb71d13770>

PDB for #<Metabolite:0x00007fdb71d13770>

3D PDB for #<Metabolite:0x00007fdb71d13770>

SMILES for #<Metabolite:0x00007fdb71d13770>

INCHI for #<Metabolite:0x00007fdb71d13770>

Structure for #<Metabolite:0x00007fdb71d13770>

3D Structure for #<Metabolite:0x00007fdb71d13770>