NP-MRD: Showing NP-Card for Bistachybotrysin H (NP0019689)

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Record Information

Version

2.0

Created at

2021-01-06 05:13:43 UTC

Updated at

2021-07-15 17:31:39 UTC

NP-MRD ID

NP0019689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bistachybotrysin H

Provided By

NPAtlas

Description

Bistachybotrysin H is found in Stachybotrys. Based on a literature review very few articles have been published on Bistachybotrysin H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107493D          

122130  0  0  0  0            999 V2000
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M  END

     RDKit          3D

122130  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107493D          

122130  0  0  0  0            999 V2000
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    7.3921   -0.4354   -0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9901   -1.4236   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425   -0.1537    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    4.4212   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    3.4208    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.6075    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    0.9073   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    1.9678   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.7950   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676   -0.2439   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.3919   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -3.2621   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -2.3664   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758   -2.2341   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.1501    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981   -1.7305    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -2.8893    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.9607    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.5808    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -1.4082    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.7501    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    1.2149    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    0.9057    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -2.7645    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -3.2749   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -4.5920   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -2.4804   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    2.1448   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    0.7743   -3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3385    3.8214    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7265   -3.3294   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -1.6471   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -3.2968   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -3.3863    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1578   -1.9532    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5255   -0.9051   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9483    2.4208   -2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7931   -2.4724   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1401    0.6035    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854    0.1723    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0448   -1.0808    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 38 39  1  0  0  0  0
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 45 47  1  0  0  0  0
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 15  8  1  0  0  0  0
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 58122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C2=C1C([H])([H])[C@@]1(O2)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]1([H])C(=O)C2=C([H])C(O[H])=C3C(O[C@]4(C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]43C([H])([H])[H])=C2[C@@]1([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H64O10/c1-23-10-12-32-43(4,5)34(53)14-16-45(32,8)47(23)20-28-30(51)18-26(22-49)36(41(28)57-47)38-39(54)27-19-31(52)29-21-48(58-42(29)37(27)40(38)55)24(2)11-13-33-44(6,7)35(56-25(3)50)15-17-46(33,48)9/h18-19,23-24,32-35,38,40,49,51-53,55H,10-17,20-22H2,1-9H3/t23-,24-,32+,33+,34-,35-,38-,40-,45+,46+,47-,48-/m1/s1

> <INCHI_KEY>
BCOPUCWXCWZOJI-QSKCBMBRSA-N

> <FORMULA>
C48H64O10

> <MOLECULAR_WEIGHT>
801.03

> <EXACT_MASS>
800.449948261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.79349219910989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2'R,4'aS,6'R,7S,8S,8'aS)-7-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4,8-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
7.068864970333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.597146101971681

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.873513745083846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350993829925314

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
218.69690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'R,4'aS,6'R,7S,8S,8'aS)-7-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4,8-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3',4',4'a,6',7,7',8,8'-octahydro-2'H,3H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

122130  0  0  0  0  0  0  0  0999 V2000
    9.2736    3.9021   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6982    2.8164   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121    2.6209   -2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    1.9838   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457    0.9133   -1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6577    1.2378   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    0.0634   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.1040   -0.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9812   -2.3327   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552   -0.8104    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3037   -1.8520    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.5895    2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -0.9071    1.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8988    0.5453    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.1754    0.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8938   -2.3949    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.0023   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -2.6546   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -4.0547   -0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -1.9528   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.5841   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.0316   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -0.6313   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.1327    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    1.4375   -1.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3460    1.4773   -2.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    1.6941   -0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5428    1.2828    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.0268    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    3.0664    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    3.6824    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.7633    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.7999    2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.5596    4.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.0803    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.2898    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.274   3.902  -0.073  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.698   2.816  -0.911  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.012   2.621  -2.107  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.771   1.984  -0.334  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.146   0.913  -1.008  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.658   1.238  -1.040  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.820   0.063  -1.423  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.948  -1.104  -0.427  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.981  -2.333  -1.276  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.155  -0.810   0.378  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.304  -1.852   1.433  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.232  -1.589   2.471  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.015  -0.907   1.932  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.899   0.545   2.316  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.736  -1.175   0.473  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.894  -2.395   0.343  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.594  -2.002  -0.246  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.451  -2.655  -0.639  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.366  -4.055  -0.508  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.612  -1.953  -1.159  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.587  -0.584  -1.310  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.584   0.032  -0.905  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.661  -0.631  -0.381  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.866  -0.133   0.059  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.375   1.438  -1.254  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.346   1.477  -2.707  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.060   1.694  -0.885  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.543   1.283   0.431  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.111   2.027   1.517  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.040   3.066   1.450  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.123   3.682   2.700  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.663   1.763   2.754  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.614   0.800   2.957  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.134   0.560   4.200  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.021   0.080   1.853  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.517   0.290   0.584  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.150  -0.590  -0.307  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.456  -0.892   0.233  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.026  -1.017   1.712  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.795  -2.262  -0.232  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.513  -2.529  -1.686  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.191  -2.704   0.153  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.129  -1.572   0.440  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.776  -0.438  -0.453  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.875   0.527  -0.718  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.796  -0.187  -1.732  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.765   0.696   0.519  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.498   1.834  -1.272  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.066   2.006  -2.560  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.078   2.205  -1.326  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.086   1.097  -1.147  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.470   0.153   0.005  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.678   1.086   1.190  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.520   0.472  -1.777  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.361   0.358  -2.606  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.392  -0.435  -0.354  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.990  -1.424  -1.274  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.443  -0.154   0.741  0.00  0.00           C+0
HETATM   59  H   UNK     0      10.108   4.421  -0.594  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.667   3.421   0.859  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.490   4.607   0.279  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.549   0.907  -2.029  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.552   1.968  -1.898  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.332   1.795  -0.164  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.168  -0.244  -2.451  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.784   0.392  -1.547  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.266  -3.262  -0.796  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.974  -2.366  -1.793  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.676  -2.234  -2.164  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.895   0.150   0.935  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.298  -1.730   1.934  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.247  -2.889   1.045  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.630  -0.961   3.316  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.027  -2.581   2.949  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.158  -1.408   2.493  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.046   0.750   3.030  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.677   1.215   1.451  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.791   0.906   2.911  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.614  -2.765   1.382  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.355  -3.275  -0.114  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.128  -4.592  -0.133  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.527  -2.480  -1.476  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.122   2.145  -0.983  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.996   0.774  -3.013  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.543   2.532  -1.363  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.921   2.624   1.126  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.339   3.821   0.738  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.093   3.698   2.888  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.312   2.357   3.601  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.834  -0.174   4.297  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.475  -1.970   1.838  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.839  -1.003   2.413  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.116  -2.975   0.334  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.399  -2.945  -2.215  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.727  -3.329  -1.837  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.097  -1.647  -2.199  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.597  -3.297  -0.705  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.214  -3.386   1.021  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.031  -1.351   1.530  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.158  -1.953   0.207  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.526  -0.905  -1.460  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.213  -0.565  -2.595  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.266  -1.062  -1.242  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.629   0.485  -2.028  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.494   0.041   1.345  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.829   1.785   0.823  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.849   0.469   0.276  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.022   2.642  -0.673  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.948   2.421  -2.538  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.818   2.671  -2.325  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.802   3.008  -0.593  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.110   1.546  -0.903  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.080   0.500  -2.072  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.773   1.720   1.336  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.474   1.839   0.965  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.968   0.602   2.115  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.120  -1.324  -1.257  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.793  -2.472  -1.082  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.755  -1.087  -2.330  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.140   0.604   0.362  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.985   0.172   1.676  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.045  -1.081   0.891  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   56   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   10   15                                             
CONECT    9    8   67   68   69                                             
CONECT   10    8   11   56   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   15   75                                             
CONECT   14   13   76   77   78                                             
CONECT   15   13   16    8   24                                             
CONECT   16   15   17   79   80                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   81                                                       
CONECT   20   18   21   82                                                  
CONECT   21   20   22   54                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   17                                                  
CONECT   24   23   15                                                       
CONECT   25   22   26   27   83                                             
CONECT   26   25   84                                                       
CONECT   27   25   28   54   85                                             
CONECT   28   27   29   36                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   86   87                                             
CONECT   31   30   88                                                       
CONECT   32   29   33   89                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   90                                                       
CONECT   35   33   36   39                                                  
CONECT   36   35   37   28                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   52                                             
CONECT   39   38   35   91   92                                             
CONECT   40   38   41   42   93                                             
CONECT   41   40   94   95   96                                             
CONECT   42   40   43   97   98                                             
CONECT   43   42   44   99  100                                             
CONECT   44   43   45   52  101                                             
CONECT   45   44   46   47   48                                             
CONECT   46   45  102  103  104                                             
CONECT   47   45  105  106  107                                             
CONECT   48   45   49   50  108                                             
CONECT   49   48  109                                                       
CONECT   50   48   51  110  111                                             
CONECT   51   50   52  112  113                                             
CONECT   52   51   53   38   44                                             
CONECT   53   52  114  115  116                                             
CONECT   54   27   55   21                                                  
CONECT   55   54                                                            
CONECT   56   10   57   58    5                                             
CONECT   57   56  117  118  119                                             
CONECT   58   56  120  121  122                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   34                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   53                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   57                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  260    0
END

RDKit          3D

122130  0  0  0  0  0  0  0  0999 V2000
    9.2736    3.9021   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6982    2.8164   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121    2.6209   -2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    1.9838   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457    0.9133   -1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6577    1.2378   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    0.0634   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.1040   -0.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9812   -2.3327   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552   -0.8104    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3037   -1.8520    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.5895    2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -0.9071    1.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8988    0.5453    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.1754    0.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8938   -2.3949    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.0023   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -2.6546   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -4.0547   -0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -1.9528   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6612   -0.6313   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.1327    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1229    3.6824    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0212    0.0803    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0258   -1.0172    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -2.2621   -0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5130   -2.5293   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910   -2.7037    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286   -1.5719    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -0.4381   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8746    0.5273   -0.7178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7961   -0.1868   -1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4976    1.8338   -1.2722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0656    2.0057   -2.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0858    1.0973   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6785    1.0860    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3921   -0.4354   -0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9901   -1.4236   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425   -0.1537    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    4.4212   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    3.4208    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.6075    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    0.9073   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1676   -0.2439   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.3919   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2981   -1.7305    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -2.8893    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.9607    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.5808    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5273   -2.4804   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9961    0.7743   -3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9211    2.6235    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    3.8214    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.6984    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4750   -1.9696    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -1.0029    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -2.9751    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -2.9448   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -3.3294   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -1.6471   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -3.2968   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -3.3863    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0312   -1.3505    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1578   -1.9532    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5255   -0.9051   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2133   -0.5651   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2662   -1.0618   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6288    0.4846   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4938    0.0409    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8288    1.7854    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8490    0.4692    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221    2.6418   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9483    2.4208   -2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178    2.6714   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019    3.0081   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.5461   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799    0.5001   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    1.7198    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    1.8388    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684    0.6017    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -1.3240   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -2.4724   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -1.0867   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1401    0.6035    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854    0.1723    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0448   -1.0808    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,2'r,4'AS,6'r,7S,8S,8'as)-7-[(2R,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4,8-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetic acid	Generator

Chemical Formula

C₄₈H₆₄O₁₀

Average Mass

801.0300 Da

Monoisotopic Mass

800.44995 Da

IUPAC Name

(2R,2'R,4'aS,6'R,7S,8S,8'aS)-7-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4,8-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate

Traditional Name

(2R,2'R,4'aS,6'R,7S,8S,8'aS)-7-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4,8-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3',4',4'a,6',7,7',8,8'-octahydro-2'H,3H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H]2C(C)(C)[C@@H](CC[C@]2(C)[C@@]11CC2=C(O)C=C3C(=O)[C@H]([C@H](O)C3=C2O1)C1=C2O[C@]3(CC2=C(O)C=C1CO)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]31C)OC(C)=O

InChI Identifier

InChI=1S/C48H64O10/c1-23-10-12-32-43(4,5)34(53)14-16-45(32,8)47(23)20-28-30(51)18-26(22-49)36(41(28)57-47)38-39(54)27-19-31(52)29-21-48(58-42(29)37(27)40(38)55)24(2)11-13-33-44(6,7)35(56-25(3)50)15-17-46(33,48)9/h18-19,23-24,32-35,38,40,49,51-53,55H,10-17,20-22H2,1-9H3/t23-,24-,32+,33+,34-,35-,38-,40-,45+,46+,47-,48-/m1/s1

InChI Key

BCOPUCWXCWZOJI-QSKCBMBRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stachybotrys	NPAtlas	31051194

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	6.63	ALOGPS
logP	7.07	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	218.7 m³·mol⁻¹	ChemAxon
Polarizability	88.79 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026999

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

146683404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bistachybotrysin H (NP0019689)

MOL for NP0019689 (Bistachybotrysin H)

3D MOL for NP0019689 (Bistachybotrysin H)

3D SDF for NP0019689 (Bistachybotrysin H)

3D-SDF for NP0019689 (Bistachybotrysin H)

PDB for NP0019689 (Bistachybotrysin H)

3D PDB for NP0019689 (Bistachybotrysin H)

SMILES for NP0019689 (Bistachybotrysin H)

INCHI for NP0019689 (Bistachybotrysin H)

Structure for NP0019689 (Bistachybotrysin H)

3D Structure for NP0019689 (Bistachybotrysin H)