MiMeDB: Showing metabocard for Curvopeptin-6 (MMDBc0012434)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:58:11 UTC

Update Date

2022-08-31 06:34:33 UTC

Metabolite ID

MMDBc0012434

Metabolite Identification

Common Name

Curvopeptin-6

Description

Curvopeptin-6 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Curvopeptin-6.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105582D          

183187  0  0  0  0            999 V2000
    6.5468   14.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059   12.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0268   14.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4126   10.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1538    9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5733    9.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    7.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152105582D          

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M  END
> <DATABASE_ID>
MMDBc0012434

> <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)C(N)CC3=CC=C(O)C=C3)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/C122H182N26O33S2/c1-60(2)39-76(122(180)181)49-94(151)90-56-182-58-92(118(176)133-70(18)105(163)139-87(48-74-31-25-22-26-32-74)109(167)131-71(19)106(164)148-100(72(20)149)120(178)144-82(41-62(5)6)110(168)134-77(52-125-90)40-61(3)4)147-121(179)101(159)81(47-73-29-23-21-24-30-73)137-108(166)80(33-27-28-38-123)136-116(174)89(51-99(157)158)143-119(177)93-59-183-57-91(145-113(171)86(45-66(13)14)142-115(173)88(50-98(155)156)135-97(154)55-127-95(152)53-126-96(153)54-128-107(165)79(124)46-75-34-36-78(150)37-35-75)117(175)132-68(16)103(161)129-67(15)102(160)130-69(17)104(162)138-83(42-63(7)8)111(169)140-84(43-64(9)10)112(170)141-85(44-65(11)12)114(172)146-93/h21-26,29-32,34-37,60-67,70,72,76-77,79-93,100,125,149-150H,16-17,19,27-28,33,38-59,123-124H2,1-15,18,20H3,(H,126,153)(H,127,152)(H,128,165)(H,129,161)(H,130,160)(H,131,167)(H,132,175)(H,133,176)(H,134,168)(H,135,154)(H,136,174)(H,137,166)(H,138,162)(H,139,163)(H,140,169)(H,141,170)(H,142,173)(H,143,177)(H,144,178)(H,145,171)(H,146,172)(H,147,179)(H,148,164)(H,155,156)(H,157,158)(H,180,181)

> <INCHI_KEY>
FYDIGNARRXKELX-UHFFFAOYSA-N

> <FORMULA>
C122H182N26O33S2

> <MOLECULAR_WEIGHT>
2605.07

> <EXACT_MASS>
2603.280404772

> <JCHEM_ACCEPTOR_COUNT>
58

> <JCHEM_ATOM_COUNT>
365

> <JCHEM_AVERAGE_POLARIZABILITY>
272.21606302384913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
31

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]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>
1.21

> <JCHEM_LOGP>
14.928133093333331

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
2.9745147840088664

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5850577023150274

> <JCHEM_POLAR_SURFACE_AREA>
996.6500000000008

> <JCHEM_REFRACTIVITY>
677.7997000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]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      12.221  26.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.211  24.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.887  31.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.897  28.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.450  24.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.783  26.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.304  20.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.687  17.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  18.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  18.591   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.087  14.655   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.754  14.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.016  -2.355   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.366  -2.053   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.221   8.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.921   7.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.771  14.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.551  16.197   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.450  18.507   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.783  25.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.885  10.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.784  12.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.219  11.577   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.551  11.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.451  11.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.784  13.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.220  15.427   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.553  16.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.219  13.117   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.551  13.117   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.117  12.347   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.451  14.657   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.220  13.887   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.647  -4.214   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.584  -6.661   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.059  -4.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.996  -7.274   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.553  17.737   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.578  26.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.254  29.264   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.116  26.977   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.020  17.908   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.720  16.253   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.471  12.375   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.953   0.091   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.997  -4.517   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.885  15.427   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.783  14.657   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.935  25.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.478  -0.834   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.886   8.497   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.552  28.058   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.298   1.604   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.123   0.376   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.764   1.915   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.219  23.897   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.978   4.329   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.885  21.587   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.184   6.812   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.003  25.717   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.679  29.847   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.450  26.207   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.337  18.707   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.687  17.792   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.437  13.914   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.778  -1.439   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.871   9.411   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.271   6.274   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.121  13.289   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.218  16.967   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.783  19.277   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.783  23.897   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.885  13.887   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -5.117  13.887   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.409  -5.130   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.360  25.357   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.046  27.738   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -5.234  -6.358   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.822  -2.987   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       6.886  13.117   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       4.219  16.197   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.218  26.207   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      20.054  16.369   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.070  15.512   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      14.821  11.634   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.715   1.008   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -3.783  16.197   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       7.652   0.696   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.220   9.267   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       4.292  25.580   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      13.477   4.681   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.551  20.817   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      12.221   8.497   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.717  24.997   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       1.114   2.217   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -2.948   1.906   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.002   0.999   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       6.065  -1.448   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       5.552   9.267   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -2.450  23.127   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       4.219  17.737   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      18.837  10.951   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      17.588   7.073   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      21.437  14.088   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -1.116  16.197   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -3.783  20.817   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -2.060  -2.070   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       5.552  13.887   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -5.117  16.967   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       0.218  27.747   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      18.737  15.570   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      16.104  13.972   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      11.890   2.538   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      13.504  10.835   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       9.065   1.310   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       8.220  10.807   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      14.988   3.936   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       1.551  19.277   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      10.887   9.267   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      -1.116  23.897   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       2.885  18.507   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       8.568  23.831   0.000  0.00  0.00           C+0
HETATM  123  N   UNK     0       8.220  18.507   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0       0.590  -2.373   0.000  0.00  0.00           N+0
HETATM  125  N   UNK     0       5.322  26.725   0.000  0.00  0.00           N+0
HETATM  126  N   UNK     0      -1.536   2.520   0.000  0.00  0.00           N+0
HETATM  127  N   UNK     0       2.352   1.301   0.000  0.00  0.00           N+0
HETATM  128  N   UNK     0      -1.885  -0.540   0.000  0.00  0.00           N+0
HETATM  129  N   UNK     0      17.554   8.612   0.000  0.00  0.00           N+0
HETATM  130  N   UNK     0      20.154  11.750   0.000  0.00  0.00           N+0
HETATM  131  N   UNK     0      -5.117  18.507   0.000  0.00  0.00           N+0
HETATM  132  N   UNK     0      16.304   4.734   0.000  0.00  0.00           N+0
HETATM  133  N   UNK     0       0.218  18.507   0.000  0.00  0.00           N+0
HETATM  134  N   UNK     0       1.551  28.517   0.000  0.00  0.00           N+0
HETATM  135  N   UNK     0       6.415   1.612   0.000  0.00  0.00           N+0
HETATM  136  N   UNK     0       6.886  11.577   0.000  0.00  0.00           N+0
HETATM  137  N   UNK     0       5.552  15.427   0.000  0.00  0.00           N+0
HETATM  138  N   UNK     0      21.404  15.628   0.000  0.00  0.00           N+0
HETATM  139  N   UNK     0      -2.450  16.967   0.000  0.00  0.00           N+0
HETATM  140  N   UNK     0      17.387  16.311   0.000  0.00  0.00           N+0
HETATM  141  N   UNK     0      14.787  13.173   0.000  0.00  0.00           N+0
HETATM  142  N   UNK     0      10.303   0.394   0.000  0.00  0.00           N+0
HETATM  143  N   UNK     0       9.553   8.497   0.000  0.00  0.00           N+0
HETATM  144  N   UNK     0      -1.116  25.437   0.000  0.00  0.00           N+0
HETATM  145  N   UNK     0      13.302   3.151   0.000  0.00  0.00           N+0
HETATM  146  N   UNK     0      13.537   9.295   0.000  0.00  0.00           N+0
HETATM  147  N   UNK     0       2.885  20.047   0.000  0.00  0.00           N+0
HETATM  148  N   UNK     0      -2.450  21.587   0.000  0.00  0.00           N+0
HETATM  149  O   UNK     0      -5.117  23.127   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0      -6.646  -6.972   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       5.925  23.471   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0       1.289   3.747   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0      -4.186   2.822   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0       4.828  -0.531   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0       5.891  -2.978   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0       4.525  -1.434   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0       5.552  10.807   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0       4.219   8.497   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0       5.552  18.507   0.000  0.00  0.00           O+0
HETATM  160  O   UNK     0      17.487  11.692   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0      18.938   6.332   0.000  0.00  0.00           O+0
HETATM  162  O   UNK     0      22.787  13.347   0.000  0.00  0.00           O+0
HETATM  163  O   UNK     0      -1.116  14.657   0.000  0.00  0.00           O+0
HETATM  164  O   UNK     0      -5.117  21.587   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0      -3.472  -2.684   0.000  0.00  0.00           O+0
HETATM  166  O   UNK     0       4.926  12.480   0.000  0.00  0.00           O+0
HETATM  167  O   UNK     0      -6.451  16.197   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0      -1.116  28.517   0.000  0.00  0.00           O+0
HETATM  169  O   UNK     0      17.859  14.304   0.000  0.00  0.00           O+0
HETATM  170  O   UNK     0      17.454  13.231   0.000  0.00  0.00           O+0
HETATM  171  O   UNK     0      10.652   3.454   0.000  0.00  0.00           O+0
HETATM  172  O   UNK     0      12.154  11.576   0.000  0.00  0.00           O+0
HETATM  173  O   UNK     0       9.239   2.840   0.000  0.00  0.00           O+0
HETATM  174  O   UNK     0       9.553  11.577   0.000  0.00  0.00           O+0
HETATM  175  O   UNK     0      15.055   2.397   0.000  0.00  0.00           O+0
HETATM  176  O   UNK     0       2.178  17.870   0.000  0.00  0.00           O+0
HETATM  177  O   UNK     0      10.887  10.807   0.000  0.00  0.00           O+0
HETATM  178  O   UNK     0       0.218  23.127   0.000  0.00  0.00           O+0
HETATM  179  O   UNK     0       2.259  17.100   0.000  0.00  0.00           O+0
HETATM  180  O   UNK     0       7.350  22.888   0.000  0.00  0.00           O+0
HETATM  181  O   UNK     0       9.993  23.248   0.000  0.00  0.00           O+0
HETATM  182  S   UNK     0       2.885  23.127   0.000  0.00  0.00           S+0
HETATM  183  S   UNK     0      11.179   5.645   0.000  0.00  0.00           S+0
CONECT    1   60                                                            
CONECT    2   60                                                            
CONECT    3   61                                                            
CONECT    4   61                                                            
CONECT    5   62                                                            
CONECT    6   62                                                            
CONECT    7   63                                                            
CONECT    8   63                                                            
CONECT    9   64                                                            
CONECT   10   64                                                            
CONECT   11   65                                                            
CONECT   12   65                                                            
CONECT   13   66                                                            
CONECT   14   66                                                            
CONECT   15   67                                                            
CONECT   16   68                                                            
CONECT   17   69                                                            
CONECT   18   70                                                            
CONECT   19   71                                                            
CONECT   20   72                                                            
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   38                                                       
CONECT   29   23   73                                                       
CONECT   30   24   73                                                       
CONECT   31   25   74                                                       
CONECT   32   26   74                                                       
CONECT   33   27   80                                                       
CONECT   34   36   75                                                       
CONECT   35   37   75                                                       
CONECT   36   34   78                                                       
CONECT   37   35   78                                                       
CONECT   38   28  123                                                       
CONECT   39   60   76                                                       
CONECT   40   61   77                                                       
CONECT   41   62   82                                                       
CONECT   42   63   83                                                       
CONECT   43   64   84                                                       
CONECT   44   65   85                                                       
CONECT   45   66   86                                                       
CONECT   46   75   79                                                       
CONECT   47   73   81                                                       
CONECT   48   74   87                                                       
CONECT   49   76   94                                                       
CONECT   50   88   98                                                       
CONECT   51   89   99                                                       
CONECT   52   77  125                                                       
CONECT   53   95  126                                                       
CONECT   54   96  128                                                       
CONECT   55   97  127                                                       
CONECT   56   90  182                                                       
CONECT   57   91  183                                                       
CONECT   58   92  182                                                       
CONECT   59   93  183                                                       
CONECT   60    1    2   39                                                  
CONECT   61    3    4   40                                                  
CONECT   62    5    6   41                                                  
CONECT   63    7    8   42                                                  
CONECT   64    9   10   43                                                  
CONECT   65   11   12   44                                                  
CONECT   66   13   14   45                                                  
CONECT   67   15  102  129                                                  
CONECT   68   16  103  132                                                  
CONECT   69   17  104  130                                                  
CONECT   70   18  105  133                                                  
CONECT   71   19  106  131                                                  
CONECT   72   20  100  149                                                  
CONECT   73   29   30   47                                                  
CONECT   74   31   32   48                                                  
CONECT   75   34   35   46                                                  
CONECT   76   39   49  122                                                  
CONECT   77   40   52  134                                                  
CONECT   78   36   37  150                                                  
CONECT   79   46  107  124                                                  
CONECT   80   33  108  136                                                  
CONECT   81   47  101  137                                                  
CONECT   82   41  110  144                                                  
CONECT   83   42  111  138                                                  
CONECT   84   43  112  140                                                  
CONECT   85   44  114  141                                                  
CONECT   86   45  113  142                                                  
CONECT   87   48  109  139                                                  
CONECT   88   50  115  135                                                  
CONECT   89   51  116  143                                                  
CONECT   90   56   94  125                                                  
CONECT   91   57  117  145                                                  
CONECT   92   58  118  147                                                  
CONECT   93   59  119  146                                                  
CONECT   94   49   90  151                                                  
CONECT   95   53  127  152                                                  
CONECT   96   54  126  153                                                  
CONECT   97   55  135  154                                                  
CONECT   98   50  155  156                                                  
CONECT   99   51  157  158                                                  
CONECT  100   72  120  148                                                  
CONECT  101   81  121  159                                                  
CONECT  102   67  130  160                                                  
CONECT  103   68  129  161                                                  
CONECT  104   69  138  162                                                  
CONECT  105   70  139  163                                                  
CONECT  106   71  148  164                                                  
CONECT  107   79  128  165                                                  
CONECT  108   80  137  166                                                  
CONECT  109   87  131  167                                                  
CONECT  110   82  134  168                                                  
CONECT  111   83  140  169                                                  
CONECT  112   84  141  170                                                  
CONECT  113   86  145  171                                                  
CONECT  114   85  146  172                                                  
CONECT  115   88  142  173                                                  
CONECT  116   89  136  174                                                  
CONECT  117   91  132  175                                                  
CONECT  118   92  133  176                                                  
CONECT  119   93  143  177                                                  
CONECT  120  100  144  178                                                  
CONECT  121  101  147  179                                                  
CONECT  122   76  180  181                                                  
CONECT  123   38                                                            
CONECT  124   79                                                            
CONECT  125   52   90                                                       
CONECT  126   53   96                                                       
CONECT  127   55   95                                                       
CONECT  128   54  107                                                       
CONECT  129   67  103                                                       
CONECT  130   69  102                                                       
CONECT  131   71  109                                                       
CONECT  132   68  117                                                       
CONECT  133   70  118                                                       
CONECT  134   77  110                                                       
CONECT  135   88   97                                                       
CONECT  136   80  116                                                       
CONECT  137   81  108                                                       
CONECT  138   83  104                                                       
CONECT  139   87  105                                                       
CONECT  140   84  111                                                       
CONECT  141   85  112                                                       
CONECT  142   86  115                                                       
CONECT  143   89  119                                                       
CONECT  144   82  120                                                       
CONECT  145   91  113                                                       
CONECT  146   93  114                                                       
CONECT  147   92  121                                                       
CONECT  148  100  106                                                       
CONECT  149   72                                                            
CONECT  150   78                                                            
CONECT  151   94                                                            
CONECT  152   95                                                            
CONECT  153   96                                                            
CONECT  154   97                                                            
CONECT  155   98                                                            
CONECT  156   98                                                            
CONECT  157   99                                                            
CONECT  158   99                                                            
CONECT  159  101                                                            
CONECT  160  102                                                            
CONECT  161  103                                                            
CONECT  162  104                                                            
CONECT  163  105                                                            
CONECT  164  106                                                            
CONECT  165  107                                                            
CONECT  166  108                                                            
CONECT  167  109                                                            
CONECT  168  110                                                            
CONECT  169  111                                                            
CONECT  170  112                                                            
CONECT  171  113                                                            
CONECT  172  114                                                            
CONECT  173  115                                                            
CONECT  174  116                                                            
CONECT  175  117                                                            
CONECT  176  118                                                            
CONECT  177  119                                                            
CONECT  178  120                                                            
CONECT  179  121                                                            
CONECT  180  122                                                            
CONECT  181  122                                                            
CONECT  182   56   58                                                       
CONECT  183   57   59                                                       
MASTER        0    0    0    0    0    0    0    0  183    0  374    0
END

Synonyms

Not Available

Molecular Formula

C₁₂₂H₁₈₂N₂₆O₃₃S₂

Average Mass

2605.07

Monoisotopic Mass

2603.280404772

IUPAC Name

2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]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)C(N)CC3=CC=C(O)C=C3)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/C122H182N26O33S2/c1-60(2)39-76(122(180)181)49-94(151)90-56-182-58-92(118(176)133-70(18)105(163)139-87(48-74-31-25-22-26-32-74)109(167)131-71(19)106(164)148-100(72(20)149)120(178)144-82(41-62(5)6)110(168)134-77(52-125-90)40-61(3)4)147-121(179)101(159)81(47-73-29-23-21-24-30-73)137-108(166)80(33-27-28-38-123)136-116(174)89(51-99(157)158)143-119(177)93-59-183-57-91(145-113(171)86(45-66(13)14)142-115(173)88(50-98(155)156)135-97(154)55-127-95(152)53-126-96(153)54-128-107(165)79(124)46-75-34-36-78(150)37-35-75)117(175)132-68(16)103(161)129-67(15)102(160)130-69(17)104(162)138-83(42-63(7)8)111(169)140-84(43-64(9)10)112(170)141-85(44-65(11)12)114(172)146-93/h21-26,29-32,34-37,60-67,70,72,76-77,79-93,100,125,149-150H,16-17,19,27-28,33,38-59,123-124H2,1-15,18,20H3,(H,126,153)(H,127,152)(H,128,165)(H,129,161)(H,130,160)(H,131,167)(H,132,175)(H,133,176)(H,134,168)(H,135,154)(H,136,174)(H,137,166)(H,138,162)(H,139,163)(H,140,169)(H,141,170)(H,142,173)(H,143,177)(H,144,178)(H,145,171)(H,146,172)(H,147,179)(H,148,164)(H,155,156)(H,157,158)(H,180,181)

InChI Key

FYDIGNARRXKELX-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
Aspartic acid or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Delta 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
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Thia fatty acid
Aralkylamine
Keto acid
Fatty amide
Fatty acyl
N-acyl-amine
Monocyclic benzene moiety
Benzenoid
Alpha-aminoketone
Secondary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Ketone
Amino acid
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Carboxylic acid derivative
Carboxylic acid
Thioether
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Alcohol
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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	0.03 g/L	ALOGPS
logP	1.21	ALOGPS
logP	14.93	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	58	ChemAxon
Hydrogen Donor Count	31	ChemAxon
Polar Surface Area	996.65 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	677.8 m³·mol⁻¹	ChemAxon
Polarizability	272.22 Å³	ChemAxon
Number of Rings	5	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

78444828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586463

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-6 (MMDBc0012434)

MOL for #<Metabolite:0x00007f4704b9fe18>

3D MOL for #<Metabolite:0x00007f4704b9fe18>

3D SDF for #<Metabolite:0x00007f4704b9fe18>

3D-SDF for #<Metabolite:0x00007f4704b9fe18>

PDB for #<Metabolite:0x00007f4704b9fe18>

3D PDB for #<Metabolite:0x00007f4704b9fe18>

SMILES for #<Metabolite:0x00007f4704b9fe18>

INCHI for #<Metabolite:0x00007f4704b9fe18>

Structure for #<Metabolite:0x00007f4704b9fe18>

3D Structure for #<Metabolite:0x00007f4704b9fe18>