NP-MRD: Showing NP-Card for Avenacin B-2 (NP0050091)

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Record Information

Version

2.0

Created at

2022-03-17 21:23:06 UTC

Updated at

2024-09-12 20:19:46 UTC

NP-MRD ID

NP0050091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Avenacin B-2

Description

Avenacin B-2 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Avenacin B-2 is found in Avena fatua and Avena sativa. Based on a literature review very few articles have been published on Avenacin B-2.

Structure

MOL SDF PDB SMILES InChI

NP0050091
  Mrv2104 05272322513D          

154163  0  0  0  0            999 V2000
   -1.8300    1.4073    2.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.2579    1.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1941    2.4509    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.1249    0.9053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4284    0.0323    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -0.5623    1.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4324   -1.9755    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -2.6556    1.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8182   -2.1176    1.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2702   -2.4259    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4119   -3.2875    0.3526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3180   -4.0684   -0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4093   -4.9929   -0.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1773   -5.8412   -2.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.8072    2.7226   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9610    4.5120   -2.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3021    3.7476   -3.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3839    4.4090    1.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2453   -0.8267   -0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0538    0.0008   -1.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

NP0050091
  Mrv2104 05272322513D          

154163  0  0  0  0            999 V2000
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 46 39  1  0  0  0  0
 50 48  1  0  0  0  0
 68 51  1  0  0  0  0
 20 11  1  0  0  0  0
 73 50  1  0  0  0  0
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  1 75  1  0  0  0  0
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 36110  1  0  0  0  0
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 72151  1  0  0  0  0
 74152  1  0  0  0  0
 74153  1  0  0  0  0
 74154  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]4([H])O[C@]44[C@]6([H])C([H])([H])[C@](C([H])=O)(C([H])([H])[H])[C@@]([H])(OC(=O)C7=C([H])C([H])=C([H])C([H])=C7[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/s2

> <INCHI_KEY>
RTMPAEPNXWUCGZ-XPCABDKONA-N

> <FORMULA>
C54H80O20

> <MOLECULAR_WEIGHT>
1049.214

> <EXACT_MASS>
1048.524294976

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
112.16554259157215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-3,6b,10,10,12a,12b,14a-heptamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoate

> <JCHEM_LOGP>
1.1987563123333356

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.3582754835701

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.873923173185984

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873387

> <JCHEM_POLAR_SURFACE_AREA>
313.58

> <JCHEM_REFRACTIVITY>
255.28200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-3,6b,10,10,12a,12b,14a-heptamethyl-tetradecahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0050091                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.830   1.407   2.890  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.506   1.258   1.380  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.194   2.451   0.691  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.087  -0.125   0.905  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.428   0.032   0.429  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.407  -0.562   1.287  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.432  -1.976   1.081  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.389  -2.656   1.900  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.818  -2.118   1.726  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.270  -2.426   0.396  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.412  -3.288   0.353  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.318  -4.068  -0.841  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.409  -4.993  -0.991  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.177  -5.841  -2.252  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.278  -5.059  -3.441  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.762  -4.267  -1.044  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.843  -5.210  -1.024  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.915  -3.339   0.167  0.00  0.00           C+0
HETATM   19  O   UNK     0     -12.103  -2.550  -0.012  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.699  -2.436   0.330  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.697  -1.501  -0.769  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.803  -0.598   1.930  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.125  -0.071   1.767  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.785   0.068   0.990  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.762   1.484   1.276  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.620   2.212   0.381  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.807   2.723  -0.669  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.906   4.136  -0.881  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.961   4.512  -2.026  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.302   3.748  -3.188  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.550   4.901   0.405  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.713   6.309   0.211  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.384   4.409   1.607  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.528   3.928   2.667  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.350   3.283   1.219  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.922   2.696   2.407  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.245  -0.827  -0.182  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.495   0.131  -1.107  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.474   1.127  -0.372  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.355   2.483  -1.128  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.041   1.206   1.144  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.903   2.203   1.931  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.360   1.730   1.942  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.997   1.444   0.543  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.269   2.856  -0.069  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.989   0.608  -0.365  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.584   0.306  -1.766  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.054   0.001  -1.795  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.857   1.178  -1.653  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.004   0.195  -0.619  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.426  -0.400  -0.676  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.436  -1.932  -0.839  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.843  -2.473  -1.224  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.791  -4.011  -1.079  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.080  -2.192  -2.711  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.466  -1.120  -3.172  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.961  -1.919  -0.292  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.001  -1.170  -0.938  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.006  -1.896  -1.490  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.046  -3.115  -1.562  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.111  -1.004  -1.920  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.390  -1.560  -2.072  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.469  -0.754  -2.442  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.274   0.608  -2.669  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.004   1.166  -2.534  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.923   0.363  -2.160  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.411  -1.035   0.837  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.428   0.106   0.419  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.241   1.283  -0.182  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.738   0.579   1.738  0.00  0.00           C+0
HETATM   71  O   UNK     0       7.608   1.398   2.528  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.453   1.371   1.517  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.383   0.577   0.729  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.095  -0.756   1.497  0.00  0.00           C+0
HETATM   75  H   UNK     0      -2.904   1.318   3.079  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.535   2.390   3.271  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.322   0.641   3.484  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.639   3.381   0.851  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.200   2.611   1.092  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.325   2.298  -0.383  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.082  -0.823   1.754  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.143  -0.353   2.332  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.069  -2.578   2.946  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.352  -3.712   1.617  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.480  -2.574   2.472  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.402  -3.979   1.204  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.391  -5.683  -0.137  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.173  -6.277  -2.235  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.912  -6.650  -2.311  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.330  -5.682  -4.184  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.859  -3.682  -1.966  0.00  0.00           H+0
HETATM   92  H   UNK     0     -12.650  -4.662  -0.935  0.00  0.00           H+0
HETATM   93  H   UNK     0     -11.069  -3.937   1.073  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.810  -1.793  -0.571  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.797  -1.837   1.240  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.750  -1.379  -1.001  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.525  -0.382   2.972  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.138   0.829   2.153  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.039  -0.101  -0.065  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.379   1.556  -0.062  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.928   4.365  -1.215  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.043   5.572  -2.284  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.918   4.288  -1.778  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.977   2.847  -3.004  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.488   4.746   0.629  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.660   6.534   0.213  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.953   5.231   2.055  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.059   3.141   2.322  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.175   3.703   0.630  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.256   2.867   3.111  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.508  -1.479   0.301  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.887  -1.480  -0.787  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.037  -0.459  -1.857  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.258   0.674  -1.676  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.540   3.349  -0.495  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.636   2.648  -1.554  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.034   2.547  -1.979  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.325   0.238   1.592  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.807   3.225   1.559  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.592   2.247   2.979  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.957   2.472   2.487  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.373   0.829   2.561  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.479   3.571   0.169  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.352   2.855  -1.157  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.170   3.325   0.331  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.901  -0.379   0.104  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.080  -0.573  -2.181  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.398   1.119  -2.474  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.318  -0.660  -2.610  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.819  -0.038  -1.635  0.00  0.00           H+0
HETATM  131  H   UNK     0       5.714  -2.228  -1.613  0.00  0.00           H+0
HETATM  132  H   UNK     0       6.093  -2.414   0.083  0.00  0.00           H+0
HETATM  133  H   UNK     0       8.725  -4.475  -1.414  0.00  0.00           H+0
HETATM  134  H   UNK     0       6.984  -4.443  -1.682  0.00  0.00           H+0
HETATM  135  H   UNK     0       7.621  -4.305  -0.037  0.00  0.00           H+0
HETATM  136  H   UNK     0       7.806  -3.007  -3.405  0.00  0.00           H+0
HETATM  137  H   UNK     0       9.443  -2.757   0.232  0.00  0.00           H+0
HETATM  138  H   UNK     0      13.551  -2.621  -1.892  0.00  0.00           H+0
HETATM  139  H   UNK     0      15.461  -1.188  -2.550  0.00  0.00           H+0
HETATM  140  H   UNK     0      15.115   1.235  -2.959  0.00  0.00           H+0
HETATM  141  H   UNK     0      12.854   2.227  -2.721  0.00  0.00           H+0
HETATM  142  H   UNK     0      10.937   0.812  -2.069  0.00  0.00           H+0
HETATM  143  H   UNK     0       7.895  -1.708   1.539  0.00  0.00           H+0
HETATM  144  H   UNK     0       9.254  -0.608   1.396  0.00  0.00           H+0
HETATM  145  H   UNK     0       9.086   1.562   0.455  0.00  0.00           H+0
HETATM  146  H   UNK     0       7.616   2.171  -0.317  0.00  0.00           H+0
HETATM  147  H   UNK     0       8.655   1.034  -1.163  0.00  0.00           H+0
HETATM  148  H   UNK     0       6.508  -0.278   2.379  0.00  0.00           H+0
HETATM  149  H   UNK     0       8.393   0.875   2.761  0.00  0.00           H+0
HETATM  150  H   UNK     0       5.065   1.683   2.492  0.00  0.00           H+0
HETATM  151  H   UNK     0       5.728   2.296   1.002  0.00  0.00           H+0
HETATM  152  H   UNK     0       4.968  -1.407   1.550  0.00  0.00           H+0
HETATM  153  H   UNK     0       3.804  -0.577   2.534  0.00  0.00           H+0
HETATM  154  H   UNK     0       3.328  -1.368   1.020  0.00  0.00           H+0
CONECT    1    2   75   76   77                                             
CONECT    2    1    3    4   41                                             
CONECT    3    2   78   79   80                                             
CONECT    4    2    5   37   81                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   24   82                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   83   84                                             
CONECT    9    8   10   22   85                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   20   86                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   16   87                                             
CONECT   14   13   15   88   89                                             
CONECT   15   14   90                                                       
CONECT   16   13   17   18   91                                             
CONECT   17   16   92                                                       
CONECT   18   16   19   20   93                                             
CONECT   19   18   94                                                       
CONECT   20   18   21   11   95                                             
CONECT   21   20   96                                                       
CONECT   22    9   23   24   97                                             
CONECT   23   22   98                                                       
CONECT   24   22   25    6   99                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   35  100                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   31  101                                             
CONECT   29   28   30  102  103                                             
CONECT   30   29  104                                                       
CONECT   31   28   32   33  105                                             
CONECT   32   31  106                                                       
CONECT   33   31   34   35  107                                             
CONECT   34   33  108                                                       
CONECT   35   33   36   26  109                                             
CONECT   36   35  110                                                       
CONECT   37    4   38  111  112                                             
CONECT   38   37   39  113  114                                             
CONECT   39   38   40   41   46                                             
CONECT   40   39  115  116  117                                             
CONECT   41   39   42    2  118                                             
CONECT   42   41   43  119  120                                             
CONECT   43   42   44  121  122                                             
CONECT   44   43   45   46   73                                             
CONECT   45   44  123  124  125                                             
CONECT   46   44   47   39  126                                             
CONECT   47   46   48  127  128                                             
CONECT   48   47   49   50  129                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   48   73                                             
CONECT   51   50   52   68  130                                             
CONECT   52   51   53  131  132                                             
CONECT   53   52   54   55   57                                             
CONECT   54   53  133  134  135                                             
CONECT   55   53   56  136                                                  
CONECT   56   55                                                            
CONECT   57   53   58   67  137                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   66                                                  
CONECT   62   61   63  138                                                  
CONECT   63   62   64  139                                                  
CONECT   64   63   65  140                                                  
CONECT   65   64   66  141                                                  
CONECT   66   65   61  142                                                  
CONECT   67   57   68  143  144                                             
CONECT   68   67   69   70   51                                             
CONECT   69   68  145  146  147                                             
CONECT   70   68   71   72  148                                             
CONECT   71   70  149                                                       
CONECT   72   70   73  150  151                                             
CONECT   73   72   74   44   50                                             
CONECT   74   73  152  153  154                                             
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    3                                                            
CONECT   81    4                                                            
CONECT   82    6                                                            
CONECT   83    8                                                            
CONECT   84    8                                                            
CONECT   85    9                                                            
CONECT   86   11                                                            
CONECT   87   13                                                            
CONECT   88   14                                                            
CONECT   89   14                                                            
CONECT   90   15                                                            
CONECT   91   16                                                            
CONECT   92   17                                                            
CONECT   93   18                                                            
CONECT   94   19                                                            
CONECT   95   20                                                            
CONECT   96   21                                                            
CONECT   97   22                                                            
CONECT   98   23                                                            
CONECT   99   24                                                            
CONECT  100   26                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   37                                                            
CONECT  113   38                                                            
CONECT  114   38                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   40                                                            
CONECT  118   41                                                            
CONECT  119   42                                                            
CONECT  120   42                                                            
CONECT  121   43                                                            
CONECT  122   43                                                            
CONECT  123   45                                                            
CONECT  124   45                                                            
CONECT  125   45                                                            
CONECT  126   46                                                            
CONECT  127   47                                                            
CONECT  128   47                                                            
CONECT  129   48                                                            
CONECT  130   51                                                            
CONECT  131   52                                                            
CONECT  132   52                                                            
CONECT  133   54                                                            
CONECT  134   54                                                            
CONECT  135   54                                                            
CONECT  136   55                                                            
CONECT  137   57                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   64                                                            
CONECT  141   65                                                            
CONECT  142   66                                                            
CONECT  143   67                                                            
CONECT  144   67                                                            
CONECT  145   69                                                            
CONECT  146   69                                                            
CONECT  147   69                                                            
CONECT  148   70                                                            
CONECT  149   71                                                            
CONECT  150   72                                                            
CONECT  151   72                                                            
CONECT  152   74                                                            
CONECT  153   74                                                            
CONECT  154   74                                                            
MASTER        0    0    0    0    0    0    0    0  154    0  326    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₀O₂₀

Average Mass

1049.2140 Da

Monoisotopic Mass

1048.52429 Da

IUPAC Name

(2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-3,6b,10,10,12a,12b,14a-heptamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]4([H])O[C@]44[C@]6([H])C([H])([H])[C@](C([H])=O)(C([H])([H])[H])[C@@]([H])(OC(=O)C7=C([H])C([H])=C([H])C([H])=C7[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/s2

InChI Key

RTMPAEPNXWUCGZ-XPCABDKONA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Avena fatua	LOTUS Database	35616633
Avena sativa	LOTUS Database	35616633
Avena sativa L.	FooDB	PHYTOHUB

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Fatty alcohol ester
Alkyl glycoside
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.2	ChemAxon
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	313.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	255.28 m³·mol⁻¹	ChemAxon
Polarizability	112.17 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Avenacin B-2 (NP0050091)

MOL for NP0050091 (Avenacin B-2)

3D MOL for NP0050091 (Avenacin B-2)

3D SDF for NP0050091 (Avenacin B-2)

3D-SDF for NP0050091 (Avenacin B-2)

PDB for NP0050091 (Avenacin B-2)

3D PDB for NP0050091 (Avenacin B-2)

SMILES for NP0050091 (Avenacin B-2)

INCHI for NP0050091 (Avenacin B-2)

Structure for NP0050091 (Avenacin B-2)

3D Structure for NP0050091 (Avenacin B-2)