MiMeDB: Showing metabocard for Atroviridin B (MMDBc0009120)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:44:38 UTC

Update Date

2025-10-07 16:05:33 UTC

Metabolite ID

MMDBc0009120

Metabolite Identification

Common Name

Atroviridin B

Description

Atroviridin B is a polyketide, a class of natural products characterized by their biosynthetic origin from the condensation of acetyl and malonyl units. This compound has garnered attention for its cytotoxic properties, as evidenced by its inclusion in studies identifying cytotoxic metabolites from various culture conditions (PMID:33577647 ). The structural characterization of atroviridin B has been advanced through techniques such as NMR and high-resolution mass spectrometry, revealing derivatives that modify specific amino acid residues, such as the substitution of Glu for Gln at the 18th position (PMID:33577647 ). These findings suggest that atroviridin B and its derivatives may play a significant role in biological activities, potentially influencing cellular processes and offering avenues for therapeutic exploration. The ongoing investigation into its chemical structure and biological effects underscores the importance of atroviridin B in the context of natural product chemistry and pharmacology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103442D          

140142  0  0  0  0            999 V2000
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M  END


  Mrv1652305152103442D          

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M  END
> <DATABASE_ID>
MMDBc0009120

> <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)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/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)

> <INCHI_KEY>
IPZQBZAEWOVJOO-UHFFFAOYSA-N

> <FORMULA>
C93H153N23O24

> <MOLECULAR_WEIGHT>
1977.384

> <EXACT_MASS>
1976.145882899

> <JCHEM_ACCEPTOR_COUNT>
45

> <JCHEM_ATOM_COUNT>
293

> <JCHEM_AVERAGE_POLARIZABILITY>
209.80252495842265

> <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}propylidene)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>
2.15

> <JCHEM_LOGP>
11.104049874666668

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.1823032206407933

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7959125773366855

> <JCHEM_POLAR_SURFACE_AREA>
779.7100000000007

> <JCHEM_REFRACTIVITY>
548.1610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-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}propylidene)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      59.062   8.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.154  -8.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.844  -7.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.531   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.086   5.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.234 -19.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.924 -20.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.742 -25.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.074 -34.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.297 -30.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.028 -14.752   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.361 -13.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.614 -30.097   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.534 -30.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.509 -36.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.969 -33.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.074 -17.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.534 -19.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.798   6.063   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      55.509   8.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.071 -34.343   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.023 -31.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.108  -4.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.441  -2.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.269  11.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.383   9.817   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.723  22.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.403  20.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.188  22.580   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      56.454  -2.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.071 -37.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.547  19.567   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      52.332  21.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.454  -1.209   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.577 -37.019   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      56.269  14.415   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      60.023  12.830   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.407 -23.937   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.805  13.939   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      59.703  11.323   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.073 -23.167   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      54.989  -3.225   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.301 -36.005   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      47.154  -5.980   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      53.156  19.012   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      49.464  -9.981   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      54.941  20.995   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.384  -7.314   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.562   3.661   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.694 -19.317   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.408 -26.247   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.741 -33.947   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.762 -30.896   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      52.012  20.043   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      54.621  19.488   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      56.590  15.921   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      58.879  13.860   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.741 -23.167   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      48.694  -5.980   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      54.989  -0.733   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.738 -35.487   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      54.485  12.433   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      60.847  10.293   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      38.739 -23.937   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      48.694  -8.648   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      55.068   3.340   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      47.924 -17.983   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      44.074 -25.477   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      42.741 -32.407   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      55.445  16.952   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      59.199  15.367   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      42.741 -21.627   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      49.464  -4.646   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      54.513   0.731   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      36.072 -34.717   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      56.099   4.485   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      48.694 -16.650   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      49.464 -12.649   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      44.074 -28.557   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      40.073 -33.947   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      45.614 -19.317   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      57.684   8.238   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      57.094  11.878   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      33.011 -33.354   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      52.544  -1.979   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      48.694 -13.982   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      44.074 -30.097   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      38.739 -34.717   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      44.074 -19.317   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      56.653   7.094   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      31.547 -32.878   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      51.774  -3.313   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      58.238  10.847   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0      55.629  11.402   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      62.312  10.769   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      37.406 -23.167   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      48.694 -11.315   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      45.408 -27.787   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      41.407 -34.717   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      55.765  18.458   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      49.464  -7.314   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      44.074 -23.937   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      58.054  16.397   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0      57.414  13.384   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      55.544   1.876   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      46.384 -17.983   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      30.082 -32.402   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      44.074 -31.637   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      44.074 -20.857   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      51.004  -4.646   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      37.406 -35.487   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      47.924 -15.316   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      55.623   5.950   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0      57.208   9.703   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0      54.084  -1.979   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      33.332 -34.861   0.000  0.00  0.00           N+0
HETATM  117  O   UNK     0      56.406  21.471   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      30.906 -29.866   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      53.020  11.957   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      60.527   8.787   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      38.739 -25.477   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      47.448  -9.553   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      42.741 -26.247   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      41.407 -31.637   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      53.981  16.476   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      60.663  15.842   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      41.407 -20.857   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      48.694  -3.313   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      53.007   1.052   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      36.072 -33.177   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      57.605   4.165   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      50.234 -16.650   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      51.004 -12.649   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      42.741 -27.787   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      40.073 -32.407   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      46.384 -20.651   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      59.017   7.468   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      56.189  10.632   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      34.156 -32.324   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      51.774  -0.645   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   48                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   52                                                            
CONECT   10   53                                                            
CONECT   11   86                                                            
CONECT   12   86                                                            
CONECT   13   87                                                            
CONECT   14   87                                                            
CONECT   15   88                                                            
CONECT   16   88                                                            
CONECT   17   89                                                            
CONECT   18   89                                                            
CONECT   19   90                                                            
CONECT   20   90                                                            
CONECT   21   91                                                            
CONECT   22   91                                                            
CONECT   23   92                                                            
CONECT   24   92                                                            
CONECT   25   93                                                            
CONECT   26    1   93                                                       
CONECT   27   28   29                                                       
CONECT   28   27   32                                                       
CONECT   29   27   33                                                       
CONECT   30   34   42                                                       
CONECT   31   35   43                                                       
CONECT   32   28   54                                                       
CONECT   33   29   54                                                       
CONECT   34   30   60                                                       
CONECT   35   31   61                                                       
CONECT   36   39   56                                                       
CONECT   37   40   57                                                       
CONECT   38   41   58                                                       
CONECT   39   36   62                                                       
CONECT   40   37   63                                                       
CONECT   41   38   64                                                       
CONECT   42   30  115                                                       
CONECT   43   31  116                                                       
CONECT   44   48   59                                                       
CONECT   45   54   55                                                       
CONECT   46   65   97                                                       
CONECT   47   55  117                                                       
CONECT   48    2    3   44                                                  
CONECT   49    4    5   66                                                  
CONECT   50    6    7   67                                                  
CONECT   51    8   68   98                                                  
CONECT   52    9   69   99                                                  
CONECT   53   10  107  118                                                  
CONECT   54   32   33   45                                                  
CONECT   55   45   47  100                                                  
CONECT   56   36   70  103                                                  
CONECT   57   37   71  104                                                  
CONECT   58   38   72  102                                                  
CONECT   59   44   73  101                                                  
CONECT   60   34   74  115                                                  
CONECT   61   35   75  116                                                  
CONECT   62   39   94  119                                                  
CONECT   63   40   95  120                                                  
CONECT   64   41   96  121                                                  
CONECT   65   46  101  122                                                  
CONECT   66   49   76  105                                                  
CONECT   67   50   77  106                                                  
CONECT   68   51  102  123                                                  
CONECT   69   52  108  124                                                  
CONECT   70   56  100  125                                                  
CONECT   71   57  103  126                                                  
CONECT   72   58  109  127                                                  
CONECT   73   59  110  128                                                  
CONECT   74   60  105  129                                                  
CONECT   75   61  111  130                                                  
CONECT   76   66  113  131                                                  
CONECT   77   67  112  132                                                  
CONECT   78   86   97  133                                                  
CONECT   79   87   98  134                                                  
CONECT   80   88   99  135                                                  
CONECT   81   89  106  136                                                  
CONECT   82   90  114  137                                                  
CONECT   83   93  104  138                                                  
CONECT   84   91  116  139                                                  
CONECT   85   92  115  140                                                  
CONECT   86   11   12   78  112                                             
CONECT   87   13   14   79  108                                             
CONECT   88   15   16   80  111                                             
CONECT   89   17   18   81  109                                             
CONECT   90   19   20   82  113                                             
CONECT   91   21   22   84  107                                             
CONECT   92   23   24   85  110                                             
CONECT   93   25   26   83  114                                             
CONECT   94   62                                                            
CONECT   95   63                                                            
CONECT   96   64                                                            
CONECT   97   46   78                                                       
CONECT   98   51   79                                                       
CONECT   99   52   80                                                       
CONECT  100   55   70                                                       
CONECT  101   59   65                                                       
CONECT  102   58   68                                                       
CONECT  103   56   71                                                       
CONECT  104   57   83                                                       
CONECT  105   66   74                                                       
CONECT  106   67   81                                                       
CONECT  107   53   91                                                       
CONECT  108   69   87                                                       
CONECT  109   72   89                                                       
CONECT  110   73   92                                                       
CONECT  111   75   88                                                       
CONECT  112   77   86                                                       
CONECT  113   76   90                                                       
CONECT  114   82   93                                                       
CONECT  115   42   60   85                                                  
CONECT  116   43   61   84                                                  
CONECT  117   47                                                            
CONECT  118   53                                                            
CONECT  119   62                                                            
CONECT  120   63                                                            
CONECT  121   64                                                            
CONECT  122   65                                                            
CONECT  123   68                                                            
CONECT  124   69                                                            
CONECT  125   70                                                            
CONECT  126   71                                                            
CONECT  127   72                                                            
CONECT  128   73                                                            
CONECT  129   74                                                            
CONECT  130   75                                                            
CONECT  131   76                                                            
CONECT  132   77                                                            
CONECT  133   78                                                            
CONECT  134   79                                                            
CONECT  135   80                                                            
CONECT  136   81                                                            
CONECT  137   82                                                            
CONECT  138   83                                                            
CONECT  139   84                                                            
CONECT  140   85                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  284    0
END

Synonyms

Value

Source

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}propylidene)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)pentanediimidate

Generator

Molecular Formula

C₉₃H₁₅₃N₂₃O₂₄

Average Mass

1977.384

Monoisotopic Mass

1976.145882899

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}propylidene)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)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/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)

InChI Key

IPZQBZAEWOVJOO-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	0.026 g/L	ALOGPS
logP	2.15	ALOGPS
logP	11.1	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	45	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	779.71 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	548.16 m³·mol⁻¹	ChemAxon
Polarizability	209.8 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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	714.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	633.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1027.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	572.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	620.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	71.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3079.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	349.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	110.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	247.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	468.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	187.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	295.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	11.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	99.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	243.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	530.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1330.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1341.1

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

78444655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585501

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 B (MMDBc0009120)

MOL for #<Metabolite:0x00007f9ad823f1c0>

3D MOL for #<Metabolite:0x00007f9ad823f1c0>

3D SDF for #<Metabolite:0x00007f9ad823f1c0>

3D-SDF for #<Metabolite:0x00007f9ad823f1c0>

PDB for #<Metabolite:0x00007f9ad823f1c0>

3D PDB for #<Metabolite:0x00007f9ad823f1c0>

SMILES for #<Metabolite:0x00007f9ad823f1c0>

INCHI for #<Metabolite:0x00007f9ad823f1c0>

Structure for #<Metabolite:0x00007f9ad823f1c0>

3D Structure for #<Metabolite:0x00007f9ad823f1c0>