MiMeDB: Showing metabocard for Curvopeptin-2 (MMDBc0013131)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:30:03 UTC

Update Date

2022-08-31 06:35:34 UTC

Metabolite ID

MMDBc0013131

Metabolite Identification

Common Name

Curvopeptin-2

Description

Curvopeptin-2 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Curvopeptin-2 is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106302D          

159162  0  0  0  0            999 V2000
    9.0100   12.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   11.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2121    9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1796    3.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8752   11.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152106302D          

159162  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0013131

> <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(N)CC(O)=O)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/C107H164N22O28S2/c1-52(2)35-67(107(156)157)44-83(131)79-48-158-50-81(103(152)115-62(18)91(140)120-77(43-66-31-25-22-26-32-66)95(144)113-63(19)92(141)129-86(64(20)130)105(154)125-72(37-54(5)6)96(145)116-68(47-110-79)36-53(3)4)128-106(155)87(136)71(42-65-29-23-21-24-30-65)118-94(143)70(33-27-28-34-108)117-101(150)78(46-85(134)135)124-104(153)82-51-159-49-80(126-99(148)74(39-56(9)10)121-93(142)69(109)45-84(132)133)102(151)114-60(16)89(138)111-59(15)88(137)112-61(17)90(139)119-73(38-55(7)8)97(146)122-75(40-57(11)12)98(147)123-76(41-58(13)14)100(149)127-82/h21-26,29-32,52-59,62,64,67-82,86,110,130H,16-17,19,27-28,33-51,108-109H2,1-15,18,20H3,(H,111,138)(H,112,137)(H,113,144)(H,114,151)(H,115,152)(H,116,145)(H,117,150)(H,118,143)(H,119,139)(H,120,140)(H,121,142)(H,122,146)(H,123,147)(H,124,153)(H,125,154)(H,126,148)(H,127,149)(H,128,155)(H,129,141)(H,132,133)(H,134,135)(H,156,157)

> <INCHI_KEY>
SBROJWBCVJGPCH-UHFFFAOYSA-N

> <FORMULA>
C107H164N22O28S2

> <MOLECULAR_WEIGHT>
2270.74

> <EXACT_MASS>
2269.152685077

> <JCHEM_ACCEPTOR_COUNT>
49

> <JCHEM_ATOM_COUNT>
323

> <JCHEM_AVERAGE_POLARIZABILITY>
236.75864420884457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-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>
1.18

> <JCHEM_LOGP>
14.149324255666668

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.0048439237249593

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.617581358601579

> <JCHEM_POLAR_SURFACE_AREA>
846.0600000000005

> <JCHEM_REFRACTIVITY>
593.4051000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-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  23.164   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.350  22.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.532  15.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.063  16.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.825   8.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.135   7.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.776  18.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.834  21.530   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.822  28.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.375  27.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.020  16.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.358  17.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.998  19.097   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.337  20.381   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.050  28.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.632  27.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.071  25.614   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.355  12.495   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.665   8.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.285   5.826   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   3.159   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       4.045   3.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.735   4.493   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.965  16.496   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.575  16.496   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       4.815   4.493   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.505   5.826   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.735  17.829   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.345  15.162   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.459  20.521   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.423  14.197   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.135   9.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.495  20.247   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.678  30.556   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.078  19.031   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.056  21.764   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   7.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.099  17.878   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.753  36.031   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.585  21.830   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.217  15.496   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.055  15.162   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.260  27.986   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.745  13.828   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.839  25.939   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.876  21.946   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.006  15.623   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.365   8.494   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.035  20.213   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.292  29.144   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.818  17.680   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.797  20.414   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.251  27.031   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.431  28.448   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.273  24.297   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.125  11.161   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.435   7.160   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.055   7.160   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.045  13.828   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.045   5.826   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.516  19.304   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.897  13.989   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.836  34.793   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.275  17.829   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.355  15.162   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.365  11.161   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.754  21.597   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.148  30.731   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.876  20.347   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -2.855  23.081   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.355   7.160   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.045  21.830   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      15.739  15.235   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.785  28.430   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.975  12.495   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.965  24.498   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      15.156  16.661   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       5.139  37.443   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       6.355  20.497   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      13.285   8.494   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       7.895  15.162   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -5.992  25.681   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -2.971  28.414   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -9.812  24.264   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       6.355   9.827   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      10.975   7.160   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       5.450  33.381   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       4.045  16.496   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       7.125   5.826   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      17.905  11.161   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -8.215  21.630   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -5.135  21.697   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       4.232  29.493   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -1.315  23.114   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       3.275  20.497   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       0.849  29.831   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       9.435  12.495   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       1.735  23.164   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      14.055   9.827   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       8.665  13.828   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      13.990  19.511   0.000  0.00  0.00           C+0
HETATM  108  N   UNK     0      -0.575  13.828   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0       3.306  34.968   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      16.883  16.266   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      -3.712  27.064   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      -7.532  25.647   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0       8.665   5.826   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0      -0.690  29.798   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0       8.665  11.161   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      18.675  12.495   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0       4.045  19.163   0.000  0.00  0.00           N+0
HETATM  118  N   UNK     0       5.585  16.496   0.000  0.00  0.00           N+0
HETATM  119  N   UNK     0     -10.553  22.914   0.000  0.00  0.00           N+0
HETATM  120  N   UNK     0       7.125   8.494   0.000  0.00  0.00           N+0
HETATM  121  N   UNK     0       4.534  32.143   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0      -7.416  20.314   0.000  0.00  0.00           N+0
HETATM  123  N   UNK     0      -3.596  21.731   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0       3.275  23.164   0.000  0.00  0.00           N+0
HETATM  125  N   UNK     0      15.595   9.827   0.000  0.00  0.00           N+0
HETATM  126  N   UNK     0       2.701  29.667   0.000  0.00  0.00           N+0
HETATM  127  N   UNK     0      -0.574  24.464   0.000  0.00  0.00           N+0
HETATM  128  N   UNK     0      10.205  13.828   0.000  0.00  0.00           N+0
HETATM  129  N   UNK     0      11.745   8.494   0.000  0.00  0.00           N+0
HETATM  130  O   UNK     0      15.595   7.160   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      13.630  16.868   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       6.055  38.681   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       3.609  37.618   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0       5.585  19.163   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0       7.895  20.497   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0       8.665  16.496   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      -5.193  24.364   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      -3.770  29.731   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0     -10.611  25.580   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0       4.815   9.827   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      11.745   5.826   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0       6.980  33.206   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0       2.638  15.869   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       6.355   4.493   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0      18.675   9.827   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0      -7.474  22.980   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      -5.934  23.014   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0       4.845  28.080   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      -0.517  21.798   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0       1.735  20.497   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       1.561  31.197   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0       8.028  13.121   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0       0.965  21.830   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0      13.285  11.161   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0       7.258  13.202   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      13.047  18.294   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0      13.407  20.937   0.000  0.00  0.00           O+0
HETATM  158  S   UNK     0      13.285  13.828   0.000  0.00  0.00           S+0
HETATM  159  S   UNK     0       3.293  26.446   0.000  0.00  0.00           S+0
CONECT    1   52                                                            
CONECT    2   52                                                            
CONECT    3   53                                                            
CONECT    4   53                                                            
CONECT    5   54                                                            
CONECT    6   54                                                            
CONECT    7   55                                                            
CONECT    8   55                                                            
CONECT    9   56                                                            
CONECT   10   56                                                            
CONECT   11   57                                                            
CONECT   12   57                                                            
CONECT   13   58                                                            
CONECT   14   58                                                            
CONECT   15   59                                                            
CONECT   16   60                                                            
CONECT   17   61                                                            
CONECT   18   62                                                            
CONECT   19   63                                                            
CONECT   20   64                                                            
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   65                                                       
CONECT   30   24   65                                                       
CONECT   31   25   66                                                       
CONECT   32   26   66                                                       
CONECT   33   27   70                                                       
CONECT   34   28  108                                                       
CONECT   35   52   67                                                       
CONECT   36   53   68                                                       
CONECT   37   54   72                                                       
CONECT   38   55   73                                                       
CONECT   39   56   74                                                       
CONECT   40   57   75                                                       
CONECT   41   58   76                                                       
CONECT   42   65   71                                                       
CONECT   43   66   77                                                       
CONECT   44   67   83                                                       
CONECT   45   69   84                                                       
CONECT   46   78   85                                                       
CONECT   47   68  110                                                       
CONECT   48   79  158                                                       
CONECT   49   80  159                                                       
CONECT   50   81  158                                                       
CONECT   51   82  159                                                       
CONECT   52    1    2   35                                                  
CONECT   53    3    4   36                                                  
CONECT   54    5    6   37                                                  
CONECT   55    7    8   38                                                  
CONECT   56    9   10   39                                                  
CONECT   57   11   12   40                                                  
CONECT   58   13   14   41                                                  
CONECT   59   15   88  111                                                  
CONECT   60   16   89  114                                                  
CONECT   61   17   90  112                                                  
CONECT   62   18   91  115                                                  
CONECT   63   19   92  113                                                  
CONECT   64   20   86  130                                                  
CONECT   65   29   30   42                                                  
CONECT   66   31   32   43                                                  
CONECT   67   35   44  107                                                  
CONECT   68   36   47  116                                                  
CONECT   69   45   93  109                                                  
CONECT   70   33   94  117                                                  
CONECT   71   42   87  118                                                  
CONECT   72   37   96  125                                                  
CONECT   73   38   97  119                                                  
CONECT   74   39   99  121                                                  
CONECT   75   40   98  122                                                  
CONECT   76   41  100  123                                                  
CONECT   77   43   95  120                                                  
CONECT   78   46  101  124                                                  
CONECT   79   48   83  110                                                  
CONECT   80   49  102  126                                                  
CONECT   81   50  103  128                                                  
CONECT   82   51  104  127                                                  
CONECT   83   44   79  131                                                  
CONECT   84   45  132  133                                                  
CONECT   85   46  134  135                                                  
CONECT   86   64  105  129                                                  
CONECT   87   71  106  136                                                  
CONECT   88   59  112  137                                                  
CONECT   89   60  111  138                                                  
CONECT   90   61  119  139                                                  
CONECT   91   62  120  140                                                  
CONECT   92   63  129  141                                                  
CONECT   93   69  121  142                                                  
CONECT   94   70  118  143                                                  
CONECT   95   77  113  144                                                  
CONECT   96   72  116  145                                                  
CONECT   97   73  122  146                                                  
CONECT   98   75  123  147                                                  
CONECT   99   74  126  148                                                  
CONECT  100   76  127  149                                                  
CONECT  101   78  117  150                                                  
CONECT  102   80  114  151                                                  
CONECT  103   81  115  152                                                  
CONECT  104   82  124  153                                                  
CONECT  105   86  125  154                                                  
CONECT  106   87  128  155                                                  
CONECT  107   67  156  157                                                  
CONECT  108   34                                                            
CONECT  109   69                                                            
CONECT  110   47   79                                                       
CONECT  111   59   89                                                       
CONECT  112   61   88                                                       
CONECT  113   63   95                                                       
CONECT  114   60  102                                                       
CONECT  115   62  103                                                       
CONECT  116   68   96                                                       
CONECT  117   70  101                                                       
CONECT  118   71   94                                                       
CONECT  119   73   90                                                       
CONECT  120   77   91                                                       
CONECT  121   74   93                                                       
CONECT  122   75   97                                                       
CONECT  123   76   98                                                       
CONECT  124   78  104                                                       
CONECT  125   72  105                                                       
CONECT  126   80   99                                                       
CONECT  127   82  100                                                       
CONECT  128   81  106                                                       
CONECT  129   86   92                                                       
CONECT  130   64                                                            
CONECT  131   83                                                            
CONECT  132   84                                                            
CONECT  133   84                                                            
CONECT  134   85                                                            
CONECT  135   85                                                            
CONECT  136   87                                                            
CONECT  137   88                                                            
CONECT  138   89                                                            
CONECT  139   90                                                            
CONECT  140   91                                                            
CONECT  141   92                                                            
CONECT  142   93                                                            
CONECT  143   94                                                            
CONECT  144   95                                                            
CONECT  145   96                                                            
CONECT  146   97                                                            
CONECT  147   98                                                            
CONECT  148   99                                                            
CONECT  149  100                                                            
CONECT  150  101                                                            
CONECT  151  102                                                            
CONECT  152  103                                                            
CONECT  153  104                                                            
CONECT  154  105                                                            
CONECT  155  106                                                            
CONECT  156  107                                                            
CONECT  157  107                                                            
CONECT  158   48   50                                                       
CONECT  159   49   51                                                       
MASTER        0    0    0    0    0    0    0    0  159    0  324    0
END

Synonyms

Not Available

Molecular Formula

C₁₀₇H₁₆₄N₂₂O₂₈S₂

Average Mass

2270.74

Monoisotopic Mass

2269.152685077

IUPAC Name

2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-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(N)CC(O)=O)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/C107H164N22O28S2/c1-52(2)35-67(107(156)157)44-83(131)79-48-158-50-81(103(152)115-62(18)91(140)120-77(43-66-31-25-22-26-32-66)95(144)113-63(19)92(141)129-86(64(20)130)105(154)125-72(37-54(5)6)96(145)116-68(47-110-79)36-53(3)4)128-106(155)87(136)71(42-65-29-23-21-24-30-65)118-94(143)70(33-27-28-34-108)117-101(150)78(46-85(134)135)124-104(153)82-51-159-49-80(126-99(148)74(39-56(9)10)121-93(142)69(109)45-84(132)133)102(151)114-60(16)89(138)111-59(15)88(137)112-61(17)90(139)119-73(38-55(7)8)97(146)122-75(40-57(11)12)98(147)123-76(41-58(13)14)100(149)127-82/h21-26,29-32,52-59,62,64,67-82,86,110,130H,16-17,19,27-28,33-51,108-109H2,1-15,18,20H3,(H,111,138)(H,112,137)(H,113,144)(H,114,151)(H,115,152)(H,116,145)(H,117,150)(H,118,143)(H,119,139)(H,120,140)(H,121,142)(H,122,146)(H,123,147)(H,124,153)(H,125,154)(H,126,148)(H,127,149)(H,128,155)(H,129,141)(H,132,133)(H,134,135)(H,156,157)

InChI Key

SBROJWBCVJGPCH-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	0.02 g/L	ALOGPS
logP	1.18	ALOGPS
logP	14.15	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	49	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	846.06 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	593.41 m³·mol⁻¹	ChemAxon
Polarizability	236.76 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

78444835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586648

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-2 (MMDBc0013131)

MOL for #<Metabolite:0x00007f46e16066a0>

3D MOL for #<Metabolite:0x00007f46e16066a0>

3D SDF for #<Metabolite:0x00007f46e16066a0>

3D-SDF for #<Metabolite:0x00007f46e16066a0>

PDB for #<Metabolite:0x00007f46e16066a0>

3D PDB for #<Metabolite:0x00007f46e16066a0>

SMILES for #<Metabolite:0x00007f46e16066a0>

INCHI for #<Metabolite:0x00007f46e16066a0>

Structure for #<Metabolite:0x00007f46e16066a0>

3D Structure for #<Metabolite:0x00007f46e16066a0>