MiMeDB: Showing metabocard for Atroviridin A (MMDBc0016322)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:59:25 UTC

Update Date

2022-08-31 06:40:49 UTC

Metabolite ID

MMDBc0016322

Metabolite Identification

Common Name

Atroviridin A

Description

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-methylpropylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. 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-methylpropylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108592D          

139141  0  0  0  0            999 V2000
    2.9630    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   11.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   10.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8514   -7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449  -10.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3995   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2940  -10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3465    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4871  -10.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5505    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4008   -9.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   10.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    9.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    8.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    8.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    9.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3956    9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3995   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1107   -8.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    6.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    7.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   10.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -3.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6851   -5.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152108592D          

139141  0  0  0  0            999 V2000
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126 71  1  0  0  0  0
127 72  1  0  0  0  0
128 73  1  0  0  0  0
129 74  1  0  0  0  0
130 75  1  0  0  0  0
131 76  1  0  0  0  0
132 77  1  0  0  0  0
133 78  1  0  0  0  0
134 79  1  0  0  0  0
135 80  1  0  0  0  0
136 81  1  0  0  0  0
137 82  1  0  0  0  0
138 83  2  0  0  0  0
139 84  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016322

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CC(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(O)=NC(C)(C)C(=O)N1CCCC1C(O)=NC(C(C)C)C(O)=NC(C)(C)C(O)=NC(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/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)

> <INCHI_KEY>
YPZSDWIWYLTCKG-UHFFFAOYSA-N

> <FORMULA>
C92H151N23O24

> <MOLECULAR_WEIGHT>
1963.357

> <EXACT_MASS>
1962.130232834

> <JCHEM_ACCEPTOR_COUNT>
45

> <JCHEM_ATOM_COUNT>
290

> <JCHEM_AVERAGE_POLARIZABILITY>
208.0014837781747

> <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-methylpropylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
10.581527479666669

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.1809902099354677

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7948648088508987

> <JCHEM_POLAR_SURFACE_AREA>
779.7100000000007

> <JCHEM_REFRACTIVITY>
543.6370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-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-methylpropylidene]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       5.531   4.486   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.221   5.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.842  20.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.825  19.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.681  -2.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.629  -3.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.812  -8.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.479 -17.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.256 -13.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.475   2.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.193   3.922   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.939 -12.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.019 -12.963   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.044 -18.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.584 -16.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.479  -0.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.019  -2.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.478  18.815   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.305  17.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.565  19.319   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.925  16.306   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.482 -17.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.531 -14.280   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.865  11.718   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.197  13.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.289   4.306   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.824   4.782   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.434   5.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.211  13.051   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.482 -20.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.504   6.288   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.113   6.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.211  14.591   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.976 -19.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.903  13.820   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.407  17.863   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.147  -6.803   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.759  12.789   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.943  18.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.480  -6.033   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.746  12.575   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.252 -18.871   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.531   7.153   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.329   8.825   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.911   7.153   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.938   9.380   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.761   5.819   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.318  19.461   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.141  -2.183   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.145  -9.113   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.813 -16.813   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -18.791 -13.762   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.649   7.319   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.473   9.855   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.368  13.344   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.728  16.357   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.813  -6.033   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.761   8.487   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.746  15.067   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.815 -18.353   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.294  13.265   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.623  19.845   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.814  -6.803   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.451   7.153   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.288  18.317   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.629  -0.849   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.479  -8.343   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.813 -15.273   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.688  11.838   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.192  15.881   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.813  -4.493   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.531   9.820   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.270  16.532   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -12.481 -17.583   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.782  18.637   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.141   0.485   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.911   4.486   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.479 -11.423   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -8.480 -16.813   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -2.119  15.802   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.939  -2.183   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.738  18.133   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -15.542 -16.220   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       6.301  13.821   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.141   3.152   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -4.479 -12.963   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -9.814 -17.583   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -4.479  -2.183   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -1.798  17.308   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       2.245  17.813   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -17.007 -15.744   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       5.531  12.488   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0      -0.974  14.772   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      -1.158  20.321   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0     -11.148  -6.033   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0       0.141   5.819   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      -3.145 -10.653   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      -7.147 -17.583   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      -7.153  11.362   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0       3.221   8.487   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      -4.479  -6.803   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      -6.512  14.374   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      -3.583  15.326   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0       6.764  16.852   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      -2.169  -0.849   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0     -18.471 -15.268   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      -4.479 -14.503   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      -4.479  -3.723   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0       4.761  11.154   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0     -11.148 -18.353   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      -0.629   1.818   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0       3.751  17.492   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      -0.292  16.988   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0       7.841  13.821   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0     -15.222 -17.726   0.000  0.00  0.00           N+0
HETATM  116  O   UNK     0     -10.082  10.410   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0     -17.647 -12.732   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -0.150  12.235   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      -3.767  20.876   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -9.814  -8.343   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       2.290   5.621   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      -5.813  -9.113   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      -7.147 -14.503   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      -4.544  10.807   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -7.337  16.911   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      -7.147  -3.723   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       7.071   9.820   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       9.301  17.676   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0     -12.481 -16.043   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       4.306  20.101   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       1.681   0.485   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       2.451   4.486   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      -5.813 -10.653   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      -8.480 -15.273   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      -0.587  15.641   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      -2.169  -3.517   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0       0.263  19.597   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0     -14.398 -15.190   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0       5.531  15.155   0.000  0.00  0.00           O+0
CONECT    1   47                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   52                                                            
CONECT   10   85                                                            
CONECT   11   85                                                            
CONECT   12   86                                                            
CONECT   13   86                                                            
CONECT   14   87                                                            
CONECT   15   87                                                            
CONECT   16   88                                                            
CONECT   17   88                                                            
CONECT   18   89                                                            
CONECT   19   89                                                            
CONECT   20   90                                                            
CONECT   21   90                                                            
CONECT   22   91                                                            
CONECT   23   91                                                            
CONECT   24   92                                                            
CONECT   25   92                                                            
CONECT   26   27   28                                                       
CONECT   27   26   31                                                       
CONECT   28   26   32                                                       
CONECT   29   33   41                                                       
CONECT   30   34   42                                                       
CONECT   31   27   53                                                       
CONECT   32   28   53                                                       
CONECT   33   29   59                                                       
CONECT   34   30   60                                                       
CONECT   35   38   55                                                       
CONECT   36   39   56                                                       
CONECT   37   40   57                                                       
CONECT   38   35   61                                                       
CONECT   39   36   62                                                       
CONECT   40   37   63                                                       
CONECT   41   29  114                                                       
CONECT   42   30  115                                                       
CONECT   43   47   58                                                       
CONECT   44   53   54                                                       
CONECT   45   64   96                                                       
CONECT   46   54  116                                                       
CONECT   47    1    2   43                                                  
CONECT   48    3    4   65                                                  
CONECT   49    5    6   66                                                  
CONECT   50    7   67   97                                                  
CONECT   51    8   68   98                                                  
CONECT   52    9  106  117                                                  
CONECT   53   31   32   44                                                  
CONECT   54   44   46   99                                                  
CONECT   55   35   69  102                                                  
CONECT   56   36   70  103                                                  
CONECT   57   37   71  101                                                  
CONECT   58   43   72  100                                                  
CONECT   59   33   73  114                                                  
CONECT   60   34   74  115                                                  
CONECT   61   38   93  118                                                  
CONECT   62   39   94  119                                                  
CONECT   63   40   95  120                                                  
CONECT   64   45  100  121                                                  
CONECT   65   48   75  104                                                  
CONECT   66   49   76  105                                                  
CONECT   67   50  101  122                                                  
CONECT   68   51  107  123                                                  
CONECT   69   55   99  124                                                  
CONECT   70   56  102  125                                                  
CONECT   71   57  108  126                                                  
CONECT   72   58  109  127                                                  
CONECT   73   59  104  128                                                  
CONECT   74   60  110  129                                                  
CONECT   75   65  112  130                                                  
CONECT   76   66  111  131                                                  
CONECT   77   85   96  132                                                  
CONECT   78   86   97  133                                                  
CONECT   79   87   98  134                                                  
CONECT   80   89  103  135                                                  
CONECT   81   88  105  136                                                  
CONECT   82   90  113  137                                                  
CONECT   83   91  115  138                                                  
CONECT   84   92  114  139                                                  
CONECT   85   10   11   77  111                                             
CONECT   86   12   13   78  107                                             
CONECT   87   14   15   79  110                                             
CONECT   88   16   17   81  108                                             
CONECT   89   18   19   80  113                                             
CONECT   90   20   21   82  112                                             
CONECT   91   22   23   83  106                                             
CONECT   92   24   25   84  109                                             
CONECT   93   61                                                            
CONECT   94   62                                                            
CONECT   95   63                                                            
CONECT   96   45   77                                                       
CONECT   97   50   78                                                       
CONECT   98   51   79                                                       
CONECT   99   54   69                                                       
CONECT  100   58   64                                                       
CONECT  101   57   67                                                       
CONECT  102   55   70                                                       
CONECT  103   56   80                                                       
CONECT  104   65   73                                                       
CONECT  105   66   81                                                       
CONECT  106   52   91                                                       
CONECT  107   68   86                                                       
CONECT  108   71   88                                                       
CONECT  109   72   92                                                       
CONECT  110   74   87                                                       
CONECT  111   76   85                                                       
CONECT  112   75   90                                                       
CONECT  113   82   89                                                       
CONECT  114   41   59   84                                                  
CONECT  115   42   60   83                                                  
CONECT  116   46                                                            
CONECT  117   52                                                            
CONECT  118   61                                                            
CONECT  119   62                                                            
CONECT  120   63                                                            
CONECT  121   64                                                            
CONECT  122   67                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  282    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-methylpropylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediimidate

Generator

Molecular Formula

C₉₂H₁₅₁N₂₃O₂₄

Average Mass

1963.357

Monoisotopic Mass

1962.130232834

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(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(O)=NC(C)(C)C(=O)N1CCCC1C(O)=NC(C(C)C)C(O)=NC(C)(C)C(O)=NC(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/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)

InChI Key

YPZSDWIWYLTCKG-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	2.11	ALOGPS
logP	10.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.79	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	53	ChemAxon
Refractivity	543.64 m³·mol⁻¹	ChemAxon
Polarizability	208 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	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

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
Eukaryota/Fungi	Ascomycota	1	Human feces	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

78444688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587576

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 Atroviridin A (MMDBc0016322)

MOL for #<Metabolite:0x00007fdb5161d1c0>

3D MOL for #<Metabolite:0x00007fdb5161d1c0>

3D SDF for #<Metabolite:0x00007fdb5161d1c0>

3D-SDF for #<Metabolite:0x00007fdb5161d1c0>

PDB for #<Metabolite:0x00007fdb5161d1c0>

3D PDB for #<Metabolite:0x00007fdb5161d1c0>

SMILES for #<Metabolite:0x00007fdb5161d1c0>

INCHI for #<Metabolite:0x00007fdb5161d1c0>

Structure for #<Metabolite:0x00007fdb5161d1c0>

3D Structure for #<Metabolite:0x00007fdb5161d1c0>