MiMeDB: Showing metabocard for Atroviridin-Catr (MMDBc0019770)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:48:09 UTC

Update Date

2025-10-07 16:07:00 UTC

Metabolite ID

MMDBc0019770

Metabolite Identification

Common Name

Atroviridin-Catr

Description

Atroviridin-Catr is a secondary metabolite belonging to the class of polyketides. There is little literature available on this compound, indicating that further research may be necessary to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111482D          

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M  END


  Mrv1652305152111482D          

141143  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0019770

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)(N=C(O)C(C)(C)N=C(O)C(N=C(O)C1CCCN1C(=O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)CN=C(O)C(C)(C)N=C(O)C(N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)C(C)N=C(O)C(C)(C)N=C(O)C1CCCN1C(=O)C(C)(C)N=C(C)O)C(C)C)C(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C94H155N23O24/c1-27-94(26,83(139)104-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54)115-82(138)91(20,21)113-75(131)66(50(4)5)105-73(129)60-35-31-43-116(60)85(141)93(24,25)110-72(128)59(45-49(2)3)101-65(123)47-98-77(133)86(10,11)112-76(132)67(51(6)7)106-80(136)88(14,15)109-71(127)58(39-42-64(97)122)103-79(135)89(16,17)114-81(137)90(18,19)108-68(124)52(8)99-78(134)87(12,13)111-74(130)61-36-32-44-117(61)84(140)92(22,23)107-53(9)119/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,139)(H,105,129)(H,106,136)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)(H,115,138)

> <INCHI_KEY>
ZTNPFPGCXCKWDW-UHFFFAOYSA-N

> <FORMULA>
C94H155N23O24

> <MOLECULAR_WEIGHT>
1991.411

> <EXACT_MASS>
1990.161532963

> <JCHEM_ACCEPTOR_COUNT>
45

> <JCHEM_ATOM_COUNT>
296

> <JCHEM_AVERAGE_POLARIZABILITY>
211.10608775977738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
11.536815760666665

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-9

> <JCHEM_PKA>
3.178877930697644

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7888002073300293

> <JCHEM_POLAR_SURFACE_AREA>
779.7100000000007

> <JCHEM_REFRACTIVITY>
552.8743000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic 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      62.706 -20.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.914 -29.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.580 -26.776   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      54.152 -22.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      55.937 -20.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.579 -35.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.912 -35.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.578 -14.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.355 -18.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.016 -33.500   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.476 -30.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.143 -13.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.683 -15.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.808 -31.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.348 -28.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.704 -22.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.784 -22.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.038 -19.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.118 -19.076   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      60.487 -21.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      59.535 -18.738   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.581 -14.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.629 -17.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      51.352 -28.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.812 -25.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.725 -17.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      63.736 -19.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      61.514  -3.739   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      60.483  -4.883   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      63.020  -4.059   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.917 -28.628   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.581 -11.834   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      60.959  -6.348   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      63.496  -5.524   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      55.687 -27.294   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.075 -12.154   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      63.339 -13.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      65.797 -16.920   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.577 -27.546   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      61.832 -13.351   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      64.766 -18.065   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.243 -26.776   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      53.410 -28.307   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      46.351 -13.168   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.247 -26.776   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      62.942  -8.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.247 -31.396   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      65.478  -7.308   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.914 -27.546   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      55.617 -21.630   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.245 -34.476   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.912 -15.226   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.890 -18.277   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      62.466  -6.668   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      64.448  -8.453   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      64.369 -12.527   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      65.321 -15.456   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.911 -26.776   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      46.581 -27.546   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      54.656 -26.150   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      43.914 -13.686   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      60.802 -14.495   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      65.242 -19.530   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.909 -27.546   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      45.247 -29.856   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      56.761 -22.661   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.245 -32.936   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      35.912 -16.766   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      63.893 -11.062   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      66.351 -14.311   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      33.244 -27.546   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      47.915 -26.776   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      54.976 -24.643   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      42.580 -14.456   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      58.226 -22.185   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      38.579 -32.166   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      42.580 -31.396   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      38.579 -15.226   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      33.244 -24.466   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      35.912 -30.626   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      34.578 -20.616   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      61.475 -19.727   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      62.784 -16.280   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      45.641 -15.819   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      51.916 -26.006   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      41.246 -32.166   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      39.913 -14.456   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      34.578 -29.856   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      33.244 -22.926   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      34.578 -19.076   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      60.011 -20.203   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      47.105 -16.295   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      50.582 -26.776   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      63.260 -17.745   0.000  0.00  0.00           C+0
HETATM   95  N   UNK     0      61.278 -15.960   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      66.749 -19.850   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      27.909 -29.086   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      43.914 -32.166   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      37.245 -14.456   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      64.924  -9.918   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      46.581 -29.086   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      65.876 -12.847   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      31.911 -25.236   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0      63.815 -15.136   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      56.441 -24.167   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      35.912 -32.166   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      48.570 -16.770   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      34.578 -17.536   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      33.244 -29.086   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      49.248 -27.546   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      41.246 -13.686   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      39.913 -32.936   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      58.546 -20.679   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0      33.244 -21.386   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0      61.795 -18.221   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      53.249 -26.776   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0      45.320 -14.312   0.000  0.00  0.00           N+0
HETATM  118  O   UNK     0      66.985  -7.629   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      47.746 -19.307   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      59.296 -14.175   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      64.212 -20.674   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      26.576 -26.776   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      43.716 -30.017   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      37.245 -17.536   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      62.387 -10.742   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      67.858 -14.632   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      34.578 -26.776   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      47.915 -25.236   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      53.832 -23.613   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      42.580 -15.996   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      59.370 -23.216   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      38.579 -30.626   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      42.580 -29.856   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      38.579 -16.766   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      34.578 -25.236   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      37.245 -29.856   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      35.912 -21.386   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      62.245 -21.061   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      61.377 -16.906   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      44.496 -16.849   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      51.916 -24.466   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   49                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   51                                                            
CONECT    8   52                                                            
CONECT    9   53                                                            
CONECT   10   86                                                            
CONECT   11   86                                                            
CONECT   12   87                                                            
CONECT   13   87                                                            
CONECT   14   88                                                            
CONECT   15   88                                                            
CONECT   16   89                                                            
CONECT   17   89                                                            
CONECT   18   90                                                            
CONECT   19   90                                                            
CONECT   20   91                                                            
CONECT   21   91                                                            
CONECT   22   92                                                            
CONECT   23   92                                                            
CONECT   24   93                                                            
CONECT   25   93                                                            
CONECT   26   94                                                            
CONECT   27    1   94                                                       
CONECT   28   29   30                                                       
CONECT   29   28   33                                                       
CONECT   30   28   34                                                       
CONECT   31   35   43                                                       
CONECT   32   36   44                                                       
CONECT   33   29   54                                                       
CONECT   34   30   54                                                       
CONECT   35   31   60                                                       
CONECT   36   32   61                                                       
CONECT   37   40   56                                                       
CONECT   38   41   57                                                       
CONECT   39   42   58                                                       
CONECT   40   37   62                                                       
CONECT   41   38   63                                                       
CONECT   42   39   64                                                       
CONECT   43   31  116                                                       
CONECT   44   32  117                                                       
CONECT   45   49   59                                                       
CONECT   46   54   55                                                       
CONECT   47   65   98                                                       
CONECT   48   55  118                                                       
CONECT   49    2    3   45                                                  
CONECT   50    4    5   66                                                  
CONECT   51    6    7   67                                                  
CONECT   52    8   68   99                                                  
CONECT   53    9  107  119                                                  
CONECT   54   33   34   46                                                  
CONECT   55   46   48  100                                                  
CONECT   56   37   69  102                                                  
CONECT   57   38   70  104                                                  
CONECT   58   39   71  103                                                  
CONECT   59   45   72  101                                                  
CONECT   60   35   73  116                                                  
CONECT   61   36   74  117                                                  
CONECT   62   40   95  120                                                  
CONECT   63   41   96  121                                                  
CONECT   64   42   97  122                                                  
CONECT   65   47  101  123                                                  
CONECT   66   50   75  105                                                  
CONECT   67   51   76  106                                                  
CONECT   68   52  108  124                                                  
CONECT   69   56  100  125                                                  
CONECT   70   57  102  126                                                  
CONECT   71   58  109  127                                                  
CONECT   72   59  110  128                                                  
CONECT   73   60  105  129                                                  
CONECT   74   61  111  130                                                  
CONECT   75   66  113  131                                                  
CONECT   76   67  112  132                                                  
CONECT   77   86   98  133                                                  
CONECT   78   87   99  134                                                  
CONECT   79   89  103  135                                                  
CONECT   80   88  106  136                                                  
CONECT   81   90  114  137                                                  
CONECT   82   91  115  138                                                  
CONECT   83   94  104  139                                                  
CONECT   84   92  117  140                                                  
CONECT   85   93  116  141                                                  
CONECT   86   10   11   77  112                                             
CONECT   87   12   13   78  111                                             
CONECT   88   14   15   80  109                                             
CONECT   89   16   17   79  114                                             
CONECT   90   18   19   81  108                                             
CONECT   91   20   21   82  113                                             
CONECT   92   22   23   84  107                                             
CONECT   93   24   25   85  110                                             
CONECT   94   26   27   83  115                                             
CONECT   95   62                                                            
CONECT   96   63                                                            
CONECT   97   64                                                            
CONECT   98   47   77                                                       
CONECT   99   52   78                                                       
CONECT  100   55   69                                                       
CONECT  101   59   65                                                       
CONECT  102   56   70                                                       
CONECT  103   58   79                                                       
CONECT  104   57   83                                                       
CONECT  105   66   73                                                       
CONECT  106   67   80                                                       
CONECT  107   53   92                                                       
CONECT  108   68   90                                                       
CONECT  109   71   88                                                       
CONECT  110   72   93                                                       
CONECT  111   74   87                                                       
CONECT  112   76   86                                                       
CONECT  113   75   91                                                       
CONECT  114   81   89                                                       
CONECT  115   82   94                                                       
CONECT  116   43   60   85                                                  
CONECT  117   44   61   84                                                  
CONECT  118   48                                                            
CONECT  119   53                                                            
CONECT  120   62                                                            
CONECT  121   63                                                            
CONECT  122   64                                                            
CONECT  123   65                                                            
CONECT  124   68                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   71                                                            
CONECT  128   72                                                            
CONECT  129   73                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
CONECT  132   76                                                            
CONECT  133   77                                                            
CONECT  134   78                                                            
CONECT  135   79                                                            
CONECT  136   80                                                            
CONECT  137   81                                                            
CONECT  138   82                                                            
CONECT  139   83                                                            
CONECT  140   84                                                            
CONECT  141   85                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  286    0
END

Synonyms

Not Available

Molecular Formula

C₉₄H₁₅₅N₂₃O₂₄

Average Mass

1991.411

Monoisotopic Mass

1990.161532963

IUPAC Name

2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)(N=C(O)C(C)(C)N=C(O)C(N=C(O)C1CCCN1C(=O)C(C)(C)N=C(O)C(CC(C)C)N=C(O)CN=C(O)C(C)(C)N=C(O)C(N=C(O)C(C)(C)N=C(O)C(CCC(O)=N)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)C(C)N=C(O)C(C)(C)N=C(O)C1CCCN1C(=O)C(C)(C)N=C(C)O)C(C)C)C(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(CCC(O)=N)C(O)=NC(CO)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C94H155N23O24/c1-27-94(26,83(139)104-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54)115-82(138)91(20,21)113-75(131)66(50(4)5)105-73(129)60-35-31-43-116(60)85(141)93(24,25)110-72(128)59(45-49(2)3)101-65(123)47-98-77(133)86(10,11)112-76(132)67(51(6)7)106-80(136)88(14,15)109-71(127)58(39-42-64(97)122)103-79(135)89(16,17)114-81(137)90(18,19)108-68(124)52(8)99-78(134)87(12,13)111-74(130)61-36-32-44-117(61)84(140)92(22,23)107-53(9)119/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,139)(H,105,129)(H,106,136)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)(H,115,138)

InChI Key

ZTNPFPGCXCKWDW-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
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Acetamide
Pyrrolidine
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	0.025 g/L	ALOGPS
logP	2.17	ALOGPS
logP	11.54	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
Physiological Charge	-9	ChemAxon
Hydrogen Acceptor Count	45	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	779.71 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	552.87 m³·mol⁻¹	ChemAxon
Polarizability	211.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	687.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	636.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1033.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	572.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	624.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	66.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3097.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	341.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	100.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	249.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	480.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	184.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	297.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	11.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	93.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	245.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	528.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1289.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1342.2

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78444705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588590

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Atroviridin-Catr (MMDBc0019770)

MOL for #<Metabolite:0x00007f9ac88323a8>

3D MOL for #<Metabolite:0x00007f9ac88323a8>

3D SDF for #<Metabolite:0x00007f9ac88323a8>

3D-SDF for #<Metabolite:0x00007f9ac88323a8>

PDB for #<Metabolite:0x00007f9ac88323a8>

3D PDB for #<Metabolite:0x00007f9ac88323a8>

SMILES for #<Metabolite:0x00007f9ac88323a8>

INCHI for #<Metabolite:0x00007f9ac88323a8>

Structure for #<Metabolite:0x00007f9ac88323a8>

3D Structure for #<Metabolite:0x00007f9ac88323a8>