NP-MRD: Showing NP-Card for brevisin (NP0038761)

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Record Information

Version

2.0

Created at

2021-06-20 21:22:11 UTC

Updated at

2021-06-30 00:11:43 UTC

NP-MRD ID

NP0038761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brevisin

Provided By

JEOL Database JEOL Logo

Description

brevisin is found in Karenia breVis. brevisin was first documented in 2009 (Satake, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123223D          

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M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123223D          

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M  END
> <DATABASE_ID>
NP0038761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]3([H])C([H])([H])C([H])([H])[C@@]2(O[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1(O[C@]2([H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C(=C(/[H])C([H])=O)\C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O11/c1-21(22(2)13-16-40)9-8-10-28-23(3)34(44)36-30(46-28)19-33-38(6,50-36)15-12-31(43)39(7,49-33)20-25-17-27(42)35-29(45-25)11-14-37(5)32(47-35)18-26(41)24(4)48-37/h9,13,16,23-36,41-44H,8,10-12,14-15,17-20H2,1-7H3/b21-9+,22-13+/t23-,24-,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-/m1/s1

> <INCHI_KEY>
TWCVJOCBMKLVLJ-LBTLRAGRSA-N

> <FORMULA>
C39H62O11

> <MOLECULAR_WEIGHT>
706.914

> <EXACT_MASS>
706.429212816

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.89507827394497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-7-[(1R,3S,4S,5S,6S,8R,10R,12R,13S)-12-{[(1R,3S,4S,6R,8R,11S,13R,14S)-4,14-dihydroxy-11,13-dimethyl-2,7,12-trioxatricyclo[9.4.0.0^{3,8}]pentadecan-6-yl]methyl}-4,13-dihydroxy-1,5,12-trimethyl-2,7,11-trioxatricyclo[8.5.0.0^{3,8}]pentadecan-6-yl]-3,4-dimethylhepta-2,4-dienal

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.9346323729999981

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.804992183656392

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.366573671745172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1842998998452936

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
186.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-7-[(1R,3S,4S,5S,6S,8R,10R,12R,13S)-12-{[(1R,3S,4S,6R,8R,11S,13R,14S)-4,14-dihydroxy-11,13-dimethyl-2,7,12-trioxatricyclo[9.4.0.0^{3,8}]pentadecan-6-yl]methyl}-4,13-dihydroxy-1,5,12-trimethyl-2,7,11-trioxatricyclo[8.5.0.0^{3,8}]pentadecan-6-yl]-3,4-dimethylhepta-2,4-dienal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
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    0.8558    0.9751    3.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7656    4.3148    1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5568    3.9446    2.5609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7520    3.2378    2.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    3.0580    3.5159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3213    3.9091    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.2088    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4347   -3.3400    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7211    1.5507    3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7436   -5.8283    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -6.6900    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -4.3569   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -3.5254   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -5.0269   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -2.0342    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -1.7914    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -0.3315   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    0.1395   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -1.1515   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    4.9730   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    4.1891   -4.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    6.0953   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    4.8038   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    6.8985   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    6.7373   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    7.2757   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    6.7149   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    5.9944    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    4.9657    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    4.8562    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    3.7181    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    2.6385    4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    3.3419    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    4.7877    4.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    4.2572    3.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  1  0
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 17 19  1  6
  2  3  2  0
 49 11  1  0
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  4 55  1  0
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 50110  1  0
 50111  1  0
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 44104  1  0
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 34 89  1  0
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 34 91  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.085  -1.856   2.653  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.179  -2.613   3.596  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.427  -3.862   4.036  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.640  -4.649   3.728  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.765  -5.802   4.126  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.938  -1.921   3.992  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.332  -2.739   3.947  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.956  -0.610   4.314  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.216   0.246   4.713  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.856   0.975   3.529  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.090   1.882   2.727  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.669   2.389   1.607  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.207   3.030   0.674  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.523   3.346  -0.628  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.445   4.082  -1.567  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.523   3.155  -1.763  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.162   3.065  -3.036  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.400   2.176  -2.786  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.247   2.388  -4.103  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.918   0.899  -3.872  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.043   0.375  -4.943  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.421  -1.075  -4.656  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.715  -1.912  -4.917  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.892  -1.277  -3.201  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.058  -2.685  -3.017  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.701  -3.067  -1.797  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.463  -4.356  -2.123  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.059  -4.989  -0.875  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.661  -6.234  -1.218  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.962  -5.191   0.178  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.538  -5.719   1.489  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.312  -3.952   0.473  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.686  -3.275  -0.641  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.547  -4.086  -1.095  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.188  -1.942  -0.020  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.374  -0.642  -0.793  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.122  -0.642  -2.237  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.300   0.737  -2.596  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.602   4.473  -3.527  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.585   4.379  -4.563  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.129   5.371  -2.397  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.014   6.160  -1.715  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.968   5.381  -0.877  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.179   6.391  -0.622  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.610   5.046   0.384  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.766   4.315   1.293  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.557   3.945   2.561  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.752   3.238   2.196  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.725   3.058   3.516  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.321   3.909   4.246  0.00  0.00           C+0
HETATM   51  H   UNK     0      -2.509  -1.209   1.981  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.788  -1.231   3.214  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.658  -2.521   2.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.742  -4.382   4.698  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.426  -4.155   3.139  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.228  -2.120   3.850  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.435  -3.340   4.857  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.332  -3.413   3.084  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.907  -0.077   4.315  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.123   0.969   5.465  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.979  -0.357   5.219  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.721   1.551   3.880  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.284   0.234   2.840  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.890   1.249   2.322  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.023   2.336   0.434  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.865   2.409  -1.079  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.434   3.923  -0.437  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.065   4.314  -2.507  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.905   1.903  -3.719  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.129   1.256  -2.255  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.128   2.676  -2.138  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.300   2.939  -4.152  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.717   2.480  -5.091  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.848   0.319  -3.903  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.423   0.459  -5.932  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.959   0.978  -4.943  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.204  -1.403  -5.349  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.465  -2.793  -4.574  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.866  -0.777  -3.105  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.458  -2.326  -1.508  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.255  -4.145  -2.854  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.811  -5.074  -2.639  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.839  -4.329  -0.476  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.361  -6.055  -1.870  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.225  -5.925  -0.169  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.266  -5.016   1.908  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.744  -5.828   2.236  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.023  -6.690   1.355  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.169  -4.357  -0.233  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.165  -3.525  -1.803  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.267  -5.027  -1.577  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.877  -2.034   0.231  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.678  -1.791   0.953  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.427  -0.332  -0.758  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.160   0.140  -0.238  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.092  -1.151  -2.277  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.744   4.973  -3.993  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.444   4.189  -4.146  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.837   6.095  -2.822  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.701   4.804  -1.655  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.498   6.899  -1.060  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.500   6.737  -2.496  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.201   7.276  -0.098  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.636   6.715  -1.564  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.981   5.994   0.005  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.055   4.966   1.614  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.894   4.856   3.067  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.107   3.718   1.420  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.404   2.639   4.269  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.795   3.342   5.053  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.145   4.788   4.705  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.111   4.257   3.573  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    6    3    1                                                  
CONECT    3    2    4   54                                                  
CONECT    4    3   55    5                                                  
CONECT    5    4                                                            
CONECT    6    8    2    7                                                  
CONECT    7    6   56   57   58                                             
CONECT    8    9    6   59                                                  
CONECT    9   10    8   60   61                                             
CONECT   10   11    9   62   63                                             
CONECT   11   10   49   12   64                                             
CONECT   12   11   13                                                       
CONECT   13   12   46   14   65                                             
CONECT   14   13   15   66   67                                             
CONECT   15   43   16   14   68                                             
CONECT   16   15   17                                                       
CONECT   17   16   39   19   18                                             
CONECT   18   17   69   70   71                                             
CONECT   19   20   17   72   73                                             
CONECT   20   38   19   21   74                                             
CONECT   21   22   20   75   76                                             
CONECT   22   21   23   24   77                                             
CONECT   23   22   78                                                       
CONECT   24   25   22   79   37                                             
CONECT   25   24   26                                                       
CONECT   26   27   25   33   80                                             
CONECT   27   26   28   81   82                                             
CONECT   28   30   27   29   83                                             
CONECT   29   28   84                                                       
CONECT   30   32   28   31   85                                             
CONECT   31   30   86   87   88                                             
CONECT   32   33   30                                                       
CONECT   33   32   35   26   34                                             
CONECT   34   33   89   90   91                                             
CONECT   35   36   33   92   93                                             
CONECT   36   37   35   94   95                                             
CONECT   37   36   38   24   96                                             
CONECT   38   20   37                                                       
CONECT   39   41   17   40   97                                             
CONECT   40   39   98                                                       
CONECT   41   42   39   99  100                                             
CONECT   42   43   41  101  102                                             
CONECT   43   15   42   44   45                                             
CONECT   44   43  103  104  105                                             
CONECT   45   46   43                                                       
CONECT   46   47   13   45  106                                             
CONECT   47   49   48   46  107                                             
CONECT   48   47  108                                                       
CONECT   49   11   47   50  109                                             
CONECT   50   49  110  111  112                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  234    0
END

RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -3.0853   -1.8558    2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₁

Average Mass

706.9140 Da

Monoisotopic Mass

706.42921 Da

IUPAC Name

(2E,4E)-7-[(1R,3S,4S,5S,6S,8R,10R,12R,13S)-12-{[(1R,3S,4S,6R,8R,11S,13R,14S)-4,14-dihydroxy-11,13-dimethyl-2,7,12-trioxatricyclo[9.4.0.0^{3,8}]pentadecan-6-yl]methyl}-4,13-dihydroxy-1,5,12-trimethyl-2,7,11-trioxatricyclo[8.5.0.0^{3,8}]pentadecan-6-yl]-3,4-dimethylhepta-2,4-dienal

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]3([H])C([H])([H])C([H])([H])[C@@]2(O[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1(O[C@]2([H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C(=C(/[H])C([H])=O)\C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H62O11/c1-21(22(2)13-16-40)9-8-10-28-23(3)34(44)36-30(46-28)19-33-38(6,50-36)15-12-31(43)39(7,49-33)20-25-17-27(42)35-29(45-25)11-14-37(5)32(47-35)18-26(41)24(4)48-37/h9,13,16,23-36,41-44H,8,10-12,14-15,17-20H2,1-7H3/b21-9+,22-13+/t23-,24-,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-/m1/s1

InChI Key

TWCVJOCBMKLVLJ-LBTLRAGRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Karenia brevis	JEOL database	Satake, M., et al, J. Org. Chem. 74, 989 (2009)

Chemical Taxonomy

Classification

Not classified

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	3.11	ALOGPS
logP	1.93	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.53 m³·mol⁻¹	ChemAxon
Polarizability	77.9 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Satake, M., et al. (2009). Satake, M., et al, J. Org. Chem. 74, 989 (2009). J. Org. Chem..

Showing NP-Card for brevisin (NP0038761)

MOL for NP0038761 (brevisin)

3D MOL for NP0038761 (brevisin)

3D SDF for NP0038761 (brevisin)

3D-SDF for NP0038761 (brevisin)

PDB for NP0038761 (brevisin)

3D PDB for NP0038761 (brevisin)

SMILES for NP0038761 (brevisin)

INCHI for NP0038761 (brevisin)

Structure for NP0038761 (brevisin)

3D Structure for NP0038761 (brevisin)