MiMeDB: Showing metabocard for Curvopeptin-3 (MMDBc0015158)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:02:23 UTC

Update Date

2022-08-31 06:38:47 UTC

Metabolite ID

MMDBc0015158

Metabolite Identification

Common Name

Curvopeptin-3

Description

Curvopeptin-3 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Curvopeptin-3 is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108022D          

163166  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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M  END


  Mrv1652305152108022D          

163166  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0015158

> <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)=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/C109H167N23O29S2/c1-53(2)35-68(109(160)161)44-84(134)80-49-162-51-82(105(156)117-63(18)93(144)123-77(43-67-31-25-22-26-32-67)96(147)115-64(19)94(145)132-88(65(20)133)107(158)128-72(37-55(5)6)97(148)118-69(48-112-80)36-54(3)4)131-108(159)89(140)71(42-66-29-23-21-24-30-66)121-95(146)70(33-27-28-34-110)120-103(154)79(46-87(138)139)127-106(157)83-52-163-50-81(129-100(151)76(41-59(13)14)126-102(153)78(45-86(136)137)119-85(135)47-111)104(155)116-61(16)91(142)113-60(15)90(141)114-62(17)92(143)122-73(38-56(7)8)98(149)124-74(39-57(9)10)99(150)125-75(40-58(11)12)101(152)130-83/h21-26,29-32,53-60,63,65,68-83,88,112,133H,16-17,19,27-28,33-52,110-111H2,1-15,18,20H3,(H,113,142)(H,114,141)(H,115,147)(H,116,155)(H,117,156)(H,118,148)(H,119,135)(H,120,154)(H,121,146)(H,122,143)(H,123,144)(H,124,149)(H,125,150)(H,126,153)(H,127,157)(H,128,158)(H,129,151)(H,130,152)(H,131,159)(H,132,145)(H,136,137)(H,138,139)(H,160,161)

> <INCHI_KEY>
HKLNUHNYFDXFFR-UHFFFAOYSA-N

> <FORMULA>
C109H167N23O29S2

> <MOLECULAR_WEIGHT>
2327.79

> <EXACT_MASS>
2326.174148797

> <JCHEM_ACCEPTOR_COUNT>
51

> <JCHEM_ATOM_COUNT>
330

> <JCHEM_AVERAGE_POLARIZABILITY>
242.0645315172019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{24-[3-({6-amino-2-[(2-{[(24-{[2-({2-[(2-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>
1.14

> <JCHEM_LOGP>
13.863645143000001

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
2.9887307558474516

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6021264188113653

> <JCHEM_POLAR_SURFACE_AREA>
878.6500000000005

> <JCHEM_REFRACTIVITY>
606.7303000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      16.819   4.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.350   5.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.532  11.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.063  10.817   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.825  19.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.135  20.497   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.405  -4.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.125  -5.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.692   3.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.750   0.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.814   4.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.872   1.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.197   2.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.894   5.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.171  -3.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.827   1.792   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.189  -2.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.355  15.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.665  19.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.595  20.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.965  13.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.505  24.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.735  12.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.735  15.162   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.735  23.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.045  24.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.585   8.494   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.355   7.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.275  12.495   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.275  15.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.505  21.830   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.815  23.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.045   8.494   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.895   7.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.459   7.136   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.423  13.460   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.135  17.829   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.067  -3.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.411   1.993   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.533   3.243   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.750   3.761   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.585  13.828   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.815  20.497   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.099   9.779   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.675   9.236   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.345   9.827   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.926  12.949   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      14.055  12.495   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.513   4.736   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.745  13.828   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.030   4.529   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.876   5.710   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.006  12.034   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.365  19.163   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.866  -4.624   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.951   2.026   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.073   3.276   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.280   3.935   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.430  -2.158   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.567   0.442   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.448  -3.407   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.125  16.496   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.435  20.497   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.055  20.497   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.045  13.828   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.045  21.830   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.516   8.353   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.897  13.667   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.275   9.827   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.355  12.495   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.365  16.496   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.527  -3.340   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.670   0.643   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.792   1.893   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -8.834   4.998   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.355  20.497   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -9.145   9.061   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.575   8.494   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      15.739  12.421   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -5.160   3.237   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.975  15.162   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.345   4.493   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.156  10.996   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -8.843  11.711   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -11.289  10.648   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -0.575  11.161   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      13.285  19.163   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       7.895  12.495   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       1.109  -2.124   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.769  -0.874   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       4.247  -4.724   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       6.355  17.829   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      10.975  20.497   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       4.045  11.161   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       7.125  21.830   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      17.905  16.496   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.728  -2.024   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       4.131   0.609   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -7.304   4.824   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       0.994   3.209   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -8.531   7.649   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       0.965   8.494   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -5.906   1.726   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       9.435  15.162   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -0.575   5.826   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      14.055  17.829   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       8.665  13.828   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      13.990   8.145   0.000  0.00  0.00           C+0
HETATM  110  N   UNK     0       8.665   8.494   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      -8.540  14.361   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      16.883  11.391   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      -1.229  -0.841   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0       1.908  -3.441   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0       8.665  21.830   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      -5.107   0.409   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0       8.665  16.496   0.000  0.00  0.00           N+0
HETATM  118  N   UNK     0      18.675  15.162   0.000  0.00  0.00           N+0
HETATM  119  N   UNK     0      -8.229  10.299   0.000  0.00  0.00           N+0
HETATM  120  N   UNK     0       1.735   9.827   0.000  0.00  0.00           N+0
HETATM  121  N   UNK     0       5.585  11.161   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0       5.786  -4.691   0.000  0.00  0.00           N+0
HETATM  123  N   UNK     0       7.125  19.163   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0       6.469  -0.674   0.000  0.00  0.00           N+0
HETATM  125  N   UNK     0       3.332   1.926   0.000  0.00  0.00           N+0
HETATM  126  N   UNK     0      -9.448   6.411   0.000  0.00  0.00           N+0
HETATM  127  N   UNK     0      -1.345   7.160   0.000  0.00  0.00           N+0
HETATM  128  N   UNK     0      15.595  17.829   0.000  0.00  0.00           N+0
HETATM  129  N   UNK     0      -6.690   3.411   0.000  0.00  0.00           N+0
HETATM  130  N   UNK     0      -0.546   3.176   0.000  0.00  0.00           N+0
HETATM  131  N   UNK     0      10.205  13.828   0.000  0.00  0.00           N+0
HETATM  132  N   UNK     0      11.745  19.163   0.000  0.00  0.00           N+0
HETATM  133  O   UNK     0      13.285  21.830   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      13.630  10.788   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0     -10.373  11.886   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0     -11.275  12.188   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0     -12.819  10.823   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0       0.965  11.161   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      -1.345  12.495   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0       8.665  11.161   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0       1.850  -0.774   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      -3.510  -2.224   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0       3.506  -6.074   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       4.815  17.829   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0      11.745  21.830   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0       2.638  11.787   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0       6.355  23.164   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0      18.675  17.829   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0       4.463  -1.146   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0       3.390  -0.741   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0      -6.388   6.062   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0       1.734   4.559   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0      -7.001   7.474   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0       1.735   7.160   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0      -7.444   1.659   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0       8.028  14.536   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0       0.965   5.826   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0      13.285  16.496   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0       7.258  14.455   0.000  0.00  0.00           O+0
HETATM  160  O   UNK     0      13.047   9.363   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0      13.407   6.720   0.000  0.00  0.00           O+0
HETATM  162  S   UNK     0      13.285  13.828   0.000  0.00  0.00           S+0
HETATM  163  S   UNK     0      -4.196   5.535   0.000  0.00  0.00           S+0
CONECT    1   53                                                            
CONECT    2   53                                                            
CONECT    3   54                                                            
CONECT    4   54                                                            
CONECT    5   55                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8   56                                                            
CONECT    9   57                                                            
CONECT   10   57                                                            
CONECT   11   58                                                            
CONECT   12   58                                                            
CONECT   13   59                                                            
CONECT   14   59                                                            
CONECT   15   60                                                            
CONECT   16   61                                                            
CONECT   17   62                                                            
CONECT   18   63                                                            
CONECT   19   64                                                            
CONECT   20   65                                                            
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   66                                                       
CONECT   30   24   66                                                       
CONECT   31   25   67                                                       
CONECT   32   26   67                                                       
CONECT   33   27   70                                                       
CONECT   34   28  110                                                       
CONECT   35   53   68                                                       
CONECT   36   54   69                                                       
CONECT   37   55   72                                                       
CONECT   38   56   73                                                       
CONECT   39   57   74                                                       
CONECT   40   58   75                                                       
CONECT   41   59   76                                                       
CONECT   42   66   71                                                       
CONECT   43   67   77                                                       
CONECT   44   68   84                                                       
CONECT   45   78   86                                                       
CONECT   46   79   87                                                       
CONECT   47   85  111                                                       
CONECT   48   69  112                                                       
CONECT   49   80  162                                                       
CONECT   50   81  163                                                       
CONECT   51   82  162                                                       
CONECT   52   83  163                                                       
CONECT   53    1    2   35                                                  
CONECT   54    3    4   36                                                  
CONECT   55    5    6   37                                                  
CONECT   56    7    8   38                                                  
CONECT   57    9   10   39                                                  
CONECT   58   11   12   40                                                  
CONECT   59   13   14   41                                                  
CONECT   60   15   90  113                                                  
CONECT   61   16   91  116                                                  
CONECT   62   17   92  114                                                  
CONECT   63   18   93  117                                                  
CONECT   64   19   94  115                                                  
CONECT   65   20   88  133                                                  
CONECT   66   29   30   42                                                  
CONECT   67   31   32   43                                                  
CONECT   68   35   44  109                                                  
CONECT   69   36   48  118                                                  
CONECT   70   33   95  120                                                  
CONECT   71   42   89  121                                                  
CONECT   72   37   97  128                                                  
CONECT   73   38   98  122                                                  
CONECT   74   39   99  124                                                  
CONECT   75   40  101  125                                                  
CONECT   76   41  100  126                                                  
CONECT   77   43   96  123                                                  
CONECT   78   45  102  119                                                  
CONECT   79   46  103  127                                                  
CONECT   80   49   84  112                                                  
CONECT   81   50  104  129                                                  
CONECT   82   51  105  131                                                  
CONECT   83   52  106  130                                                  
CONECT   84   44   80  134                                                  
CONECT   85   47  119  135                                                  
CONECT   86   45  136  137                                                  
CONECT   87   46  138  139                                                  
CONECT   88   65  107  132                                                  
CONECT   89   71  108  140                                                  
CONECT   90   60  114  141                                                  
CONECT   91   61  113  142                                                  
CONECT   92   62  122  143                                                  
CONECT   93   63  123  144                                                  
CONECT   94   64  132  145                                                  
CONECT   95   70  121  146                                                  
CONECT   96   77  115  147                                                  
CONECT   97   72  118  148                                                  
CONECT   98   73  124  149                                                  
CONECT   99   74  125  150                                                  
CONECT  100   76  129  151                                                  
CONECT  101   75  130  152                                                  
CONECT  102   78  126  153                                                  
CONECT  103   79  120  154                                                  
CONECT  104   81  116  155                                                  
CONECT  105   82  117  156                                                  
CONECT  106   83  127  157                                                  
CONECT  107   88  128  158                                                  
CONECT  108   89  131  159                                                  
CONECT  109   68  160  161                                                  
CONECT  110   34                                                            
CONECT  111   47                                                            
CONECT  112   48   80                                                       
CONECT  113   60   91                                                       
CONECT  114   62   90                                                       
CONECT  115   64   96                                                       
CONECT  116   61  104                                                       
CONECT  117   63  105                                                       
CONECT  118   69   97                                                       
CONECT  119   78   85                                                       
CONECT  120   70  103                                                       
CONECT  121   71   95                                                       
CONECT  122   73   92                                                       
CONECT  123   77   93                                                       
CONECT  124   74   98                                                       
CONECT  125   75   99                                                       
CONECT  126   76  102                                                       
CONECT  127   79  106                                                       
CONECT  128   72  107                                                       
CONECT  129   81  100                                                       
CONECT  130   83  101                                                       
CONECT  131   82  108                                                       
CONECT  132   88   94                                                       
CONECT  133   65                                                            
CONECT  134   84                                                            
CONECT  135   85                                                            
CONECT  136   86                                                            
CONECT  137   86                                                            
CONECT  138   87                                                            
CONECT  139   87                                                            
CONECT  140   89                                                            
CONECT  141   90                                                            
CONECT  142   91                                                            
CONECT  143   92                                                            
CONECT  144   93                                                            
CONECT  145   94                                                            
CONECT  146   95                                                            
CONECT  147   96                                                            
CONECT  148   97                                                            
CONECT  149   98                                                            
CONECT  150   99                                                            
CONECT  151  100                                                            
CONECT  152  101                                                            
CONECT  153  102                                                            
CONECT  154  103                                                            
CONECT  155  104                                                            
CONECT  156  105                                                            
CONECT  157  106                                                            
CONECT  158  107                                                            
CONECT  159  108                                                            
CONECT  160  109                                                            
CONECT  161  109                                                            
CONECT  162   49   51                                                       
CONECT  163   50   52                                                       
MASTER        0    0    0    0    0    0    0    0  163    0  332    0
END

Synonyms

Not Available

Molecular Formula

C₁₀₉H₁₆₇N₂₃O₂₉S₂

Average Mass

2327.79

Monoisotopic Mass

2326.174148797

IUPAC Name

2-(2-{24-[3-({6-amino-2-[(2-{[(24-{[2-({2-[(2-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)=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/C109H167N23O29S2/c1-53(2)35-68(109(160)161)44-84(134)80-49-162-51-82(105(156)117-63(18)93(144)123-77(43-67-31-25-22-26-32-67)96(147)115-64(19)94(145)132-88(65(20)133)107(158)128-72(37-55(5)6)97(148)118-69(48-112-80)36-54(3)4)131-108(159)89(140)71(42-66-29-23-21-24-30-66)121-95(146)70(33-27-28-34-110)120-103(154)79(46-87(138)139)127-106(157)83-52-163-50-81(129-100(151)76(41-59(13)14)126-102(153)78(45-86(136)137)119-85(135)47-111)104(155)116-61(16)91(142)113-60(15)90(141)114-62(17)92(143)122-73(38-56(7)8)98(149)124-74(39-57(9)10)99(150)125-75(40-58(11)12)101(152)130-83/h21-26,29-32,53-60,63,65,68-83,88,112,133H,16-17,19,27-28,33-52,110-111H2,1-15,18,20H3,(H,113,142)(H,114,141)(H,115,147)(H,116,155)(H,117,156)(H,118,148)(H,119,135)(H,120,154)(H,121,146)(H,122,143)(H,123,144)(H,124,149)(H,125,150)(H,126,153)(H,127,157)(H,128,158)(H,129,151)(H,130,152)(H,131,159)(H,132,145)(H,136,137)(H,138,139)(H,160,161)

InChI Key

HKLNUHNYFDXFFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Leucine or derivatives
Aspartic acid or derivatives
Delta amino acid or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Tricarboxylic acid or derivatives
Gamma-keto acid
Hydroxy fatty acid
Thia fatty acid
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Keto acid
N-acyl-amine
Benzenoid
Alpha-aminoketone
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Ketone
Lactam
Dialkylthioether
Organoheterocyclic compound
Azacycle
Thioether
Secondary aliphatic amine
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Primary amine
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	1.14	ALOGPS
logP	13.86	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	51	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	878.65 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	606.73 m³·mol⁻¹	ChemAxon
Polarizability	242.06 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

78444859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587260

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-3 (MMDBc0015158)

MOL for #<Metabolite:0x00007fdb3b82fd48>

3D MOL for #<Metabolite:0x00007fdb3b82fd48>

3D SDF for #<Metabolite:0x00007fdb3b82fd48>

3D-SDF for #<Metabolite:0x00007fdb3b82fd48>

PDB for #<Metabolite:0x00007fdb3b82fd48>

3D PDB for #<Metabolite:0x00007fdb3b82fd48>

SMILES for #<Metabolite:0x00007fdb3b82fd48>

INCHI for #<Metabolite:0x00007fdb3b82fd48>

Structure for #<Metabolite:0x00007fdb3b82fd48>

3D Structure for #<Metabolite:0x00007fdb3b82fd48>