NP-MRD: Showing NP-Card for caespitol (NP0029966)

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Record Information

Version

2.0

Created at

2021-06-19 21:27:03 UTC

Updated at

2021-06-29 23:57:39 UTC

NP-MRD ID

NP0029966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caespitol

Provided By

JEOL Database JEOL Logo

Description

(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. caespitol is found in Aplysia dactylomela, Laurencia caespitosa, Laurencia catarinensis, Laurencia obtusa and Osmundea hybrida. caespitol was first documented in 2006 (Brito, I., et al.). Based on a literature review very few articles have been published on (2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123273D          

 45 46  0  0  0  0            999 V2000
   -1.2075    0.8843    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.4707    3.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -0.6477    3.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.1900    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.5735    0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481    1.1792    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.4967   -0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -1.6370   -0.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7099   -1.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5343   -2.1423   -2.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9947   -1.7307   -3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -3.4966   -3.9401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -0.9989   -2.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6363   -0.1250   -4.7368 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    0.0910   -1.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5283    1.6890    0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7899    1.1241    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.5178    1.7332 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1190    1.6098    2.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3879    2.7141    4.5009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.9888    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.1392    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    1.8435    3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -1.4983    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.3083    4.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.0389    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    2.0655    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.5061   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.4662    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.9863   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -2.1137    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.2443   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -3.1931   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -3.4908   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.4723   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -0.8684   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -2.5495   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.4033   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.8327   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.6256   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    2.3603   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.3170    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    3.1284    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    3.2187    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.1817    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  2  1  0  0  0  0
 18 16  1  0  0  0  0
  8  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
 16  5  1  0  0  0  0
  7 30  1  6  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
  7  5  1  0  0  0  0
  4  2  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  1  1  0  0  0
  2  1  1  1  0  0  0
 19 18  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 10 12  1  6  0  0  0
  6 27  1  0  0  0  0
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  6 29  1  0  0  0  0
 19 45  1  6  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 16 41  1  6  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 13 38  1  6  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 17 42  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2075    0.8843    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.4707    3.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -0.6477    3.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.1900    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.5735    0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481    1.1792    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.4967   -0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -1.6370   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7099   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -2.1423   -2.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9947   -1.7307   -3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -3.4966   -3.9401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -0.9989   -2.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6363   -0.1250   -4.7368 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    0.0910   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.6890    0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7899    1.1241    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.5178    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.6098    2.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3879    2.7141    4.5009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.9888    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.1392    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    1.8435    3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -1.4983    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.3083    4.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.0389    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    2.0655    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.5061   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.4662    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.9863   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -2.1137    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.2443   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -3.1931   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -3.4908   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.4723   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -0.8684   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -2.5495   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.4033   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.8327   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.6256   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    2.3603   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.3170    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    3.1284    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    3.2187    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.1817    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  2  1  0
 18 16  1  0
  8  9  1  0
  7 15  1  0
 15 13  1  0
 13 10  1  0
 10  9  1  0
 16  5  1  0
  7 30  1  6
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 10 11  1  0
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  4  2  1  0
 16 17  1  0
  5  6  1  1
  2  1  1  1
 19 18  1  0
  2  3  1  0
  7  8  1  0
 13 14  1  0
 19 20  1  0
 10 12  1  6
  6 27  1  0
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 19 45  1  6
 18 43  1  0
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 16 41  1  6
  8 31  1  0
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 13 38  1  6
  9 33  1  0
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 11 35  1  0
 11 36  1  0
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 17 42  1  0
  1 21  1  0
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  3 24  1  0
  3 25  1  0
  3 26  1  0
M  END


  Mrv1652306192123273D          

 45 46  0  0  0  0            999 V2000
   -1.2075    0.8843    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.4707    3.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -0.6477    3.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.1900    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.5735    0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481    1.1792    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.4967   -0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -1.6370   -0.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7099   -1.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5343   -2.1423   -2.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1530   -3.4966   -3.9401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -0.9989   -2.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3879    2.7141    4.5009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.9888    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.1392    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  2  1  0  0  0  0
 18 16  1  0  0  0  0
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  9 33  1  0  0  0  0
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 11 35  1  0  0  0  0
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 17 42  1  0  0  0  0
  1 21  1  0  0  0  0
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  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(Br)C(O[C@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@](Cl)(C([H])([H])[H])[C@@]([H])(Br)C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1

> <INCHI_KEY>
ZAULPZAMCNCFDT-SYPGZIFDSA-N

> <FORMULA>
C15H25Br2ClO2

> <MOLECULAR_WEIGHT>
432.62

> <EXACT_MASS>
429.990984

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.72368626293036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.157813674

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.950602101806592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2578066406697967

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
89.73349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2075    0.8843    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.4707    3.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -0.6477    3.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.1900    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.5735    0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481    1.1792    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.4967   -0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -1.6370   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7099   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -2.1423   -2.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9947   -1.7307   -3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -3.4966   -3.9401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -0.9989   -2.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6363   -0.1250   -4.7368 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    0.0910   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.6890    0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7899    1.1241    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.5178    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.6098    2.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3879    2.7141    4.5009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.9888    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.1392    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    1.8435    3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -1.4983    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.3083    4.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.0389    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    2.0655    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.5061   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.4662    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.9863   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -2.1137    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.2443   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -3.1931   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -3.4908   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.4723   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -0.8684   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -2.5495   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.4033   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.8327   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.6256   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    2.3603   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.3170    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    3.1284    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    3.2187    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.1817    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  2  1  0
 18 16  1  0
  8  9  1  0
  7 15  1  0
 15 13  1  0
 13 10  1  0
 10  9  1  0
 16  5  1  0
  7 30  1  6
  5  4  1  0
 10 11  1  0
  7  5  1  0
  4  2  1  0
 16 17  1  0
  5  6  1  1
  2  1  1  1
 19 18  1  0
  2  3  1  0
  7  8  1  0
 13 14  1  0
 19 20  1  0
 10 12  1  6
  6 27  1  0
  6 28  1  0
  6 29  1  0
 19 45  1  6
 18 43  1  0
 18 44  1  0
 16 41  1  6
  8 31  1  0
  8 32  1  0
 15 39  1  0
 15 40  1  0
 13 38  1  6
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 17 42  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.208   0.884   3.813  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.097   0.471   3.111  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.735  -0.648   3.962  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.201  -0.190   1.860  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.537   0.574   0.679  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.948   1.179   0.789  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.493  -0.497  -0.485  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.517  -1.637  -0.286  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.389  -2.710  -1.370  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.534  -2.142  -2.799  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.995  -1.731  -3.054  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -1.153  -3.497  -3.940  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      -0.512  -0.999  -2.980  0.00  0.00           C+0
HETATM   14 Br   UNK     0      -0.636  -0.125  -4.737  0.00  0.00          Br+0
HETATM   15  C   UNK     0      -0.624   0.091  -1.905  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.528   1.689   0.471  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.790   1.124   0.088  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.765   2.518   1.733  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.119   1.610   2.905  0.00  0.00           C+0
HETATM   20 Br   UNK     0       1.388   2.714   4.501  0.00  0.00          Br+0
HETATM   21  H   UNK     0      -1.074   0.989   4.896  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.994   0.139   3.648  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.586   1.843   3.454  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.050  -1.498   4.060  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.003  -0.308   4.967  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.637  -1.039   3.476  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.974   2.066   1.425  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.331   1.506  -0.182  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.657   0.466   1.221  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.491  -0.986  -0.430  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.366  -2.114   0.690  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.539  -1.244  -0.287  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.409  -3.193  -1.259  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.139  -3.491  -1.188  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.176  -1.472  -4.103  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.292  -0.868  -2.450  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.682  -2.550  -2.808  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.509  -1.403  -2.960  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.164   0.833  -2.075  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.574   0.626  -2.013  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.226   2.360  -0.341  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.927   0.317   0.618  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.116   3.128   1.962  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.591   3.219   1.557  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.111   1.182   2.717  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2   19    4    1    3                                             
CONECT    3    2   24   25   26                                             
CONECT    4    5    2                                                       
CONECT    5   16    4    7    6                                             
CONECT    6    5   27   28   29                                             
CONECT    7   15   30    5    8                                             
CONECT    8    9    7   31   32                                             
CONECT    9    8   10   33   34                                             
CONECT   10   13    9   11   12                                             
CONECT   11   10   35   36   37                                             
CONECT   12   10                                                            
CONECT   13   15   10   14   38                                             
CONECT   14   13                                                            
CONECT   15    7   13   39   40                                             
CONECT   16   18    5   17   41                                             
CONECT   17   16   42                                                       
CONECT   18   16   19   43   44                                             
CONECT   19    2   18   20   45                                             
CONECT   20   19                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2075    0.8843    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.4707    3.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -0.6477    3.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.1900    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.5735    0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481    1.1792    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.4967   -0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -1.6370   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7099   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -2.1423   -2.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9947   -1.7307   -3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -3.4966   -3.9401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -0.9989   -2.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6363   -0.1250   -4.7368 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    0.0910   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.6890    0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7899    1.1241    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.5178    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.6098    2.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3879    2.7141    4.5009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.9888    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.1392    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    1.8435    3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -1.4983    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.3083    4.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.0389    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    2.0655    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.5061   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.4662    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.9863   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -2.1137    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.2443   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -3.1931   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -3.4908   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.4723   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -0.8684   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -2.5495   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.4033   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.8327   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.6256   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    2.3603   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.3170    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    3.1284    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    3.2187    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.1817    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  2  1  0
 18 16  1  0
  8  9  1  0
  7 15  1  0
 15 13  1  0
 13 10  1  0
 10  9  1  0
 16  5  1  0
  7 30  1  6
  5  4  1  0
 10 11  1  0
  7  5  1  0
  4  2  1  0
 16 17  1  0
  5  6  1  1
  2  1  1  1
 19 18  1  0
  2  3  1  0
  7  8  1  0
 13 14  1  0
 19 20  1  0
 10 12  1  6
  6 27  1  0
  6 28  1  0
  6 29  1  0
 19 45  1  6
 18 43  1  0
 18 44  1  0
 16 41  1  6
  8 31  1  0
  8 32  1  0
 15 39  1  0
 15 40  1  0
 13 38  1  6
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 17 42  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₅Br₂ClO₂

Average Mass

432.6200 Da

Monoisotopic Mass

429.99098 Da

IUPAC Name

(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol

Traditional Name

(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]([H])(Br)C(O[C@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@](Cl)(C([H])([H])[H])[C@@]([H])(Br)C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1

InChI Key

ZAULPZAMCNCFDT-SYPGZIFDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Aplysia dactylomela	JEOL database	Brito, I., et al, Tetrahedron 62, 9655 (2006)
Laurencia caespitosa	-	KNApSAcK
Laurencia catarinensis	LOTUS Database	35616633
Laurencia obtusa	LOTUS Database	35616633
Osmundea hybrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Cyclohexyl halides

Direct Parent

Cyclohexyl halides

Alternative Parents

Substituents

Cyclohexyl halide
Oxane
Secondary alcohol
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organochloride
Organobromide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Alkyl bromide
Alkyl chloride
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

oxanes (CHEBI:80937 )

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	5.14	ALOGPS
logP	4.16	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.73 m³·mol⁻¹	ChemAxon
Polarizability	37.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00011654

Chemspider ID

10349570

KEGG Compound ID

C17111

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

Brito, I., et al. (2006). Brito, I., et al, Tetrahedron 62, 9655 (2006). Tetrahedron.

Showing NP-Card for caespitol (NP0029966)

MOL for NP0029966 (caespitol)

3D MOL for NP0029966 (caespitol)

3D SDF for NP0029966 (caespitol)

3D-SDF for NP0029966 (caespitol)

PDB for NP0029966 (caespitol)

3D PDB for NP0029966 (caespitol)

SMILES for NP0029966 (caespitol)

INCHI for NP0029966 (caespitol)

Structure for NP0029966 (caespitol)

3D Structure for NP0029966 (caespitol)