NP-MRD: Showing NP-Card for beilschmiedic acid A (NP0038205)

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Record Information

Version

2.0

Created at

2021-06-20 20:57:18 UTC

Updated at

2021-06-30 00:10:52 UTC

NP-MRD ID

NP0038205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beilschmiedic acid A

Provided By

JEOL Database JEOL Logo

Description

Beilschmiedic Acid A, also known as beilschmiedate a, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). beilschmiedic acid A is found in Beilschmiedia anacardioides and Beilschmiedia anacardiolides. beilschmiedic acid A was first documented in 2009 (Chouna, J. R., et al.). Based on a literature review very few articles have been published on Beilschmiedic Acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122573D          

 57 60  0  0  0  0            999 V2000
   -2.1454   -6.3634    5.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -6.3320    4.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0469   -5.5355    2.9701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9602   -4.0403    3.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2690   -3.2758    2.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1779   -1.7813    2.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4878   -1.0176    1.3352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3960    0.4769    1.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3159    1.2176    0.5148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5008    1.4007   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1692    0.9709   -2.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3008    1.9788   -2.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6134    3.2966   -1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2917    2.9285   -0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662    2.7631    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7179    3.3695    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    4.1021   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    4.3586   -1.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7133    4.3845   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    5.5622   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    5.6835   -3.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.5517   -1.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    3.4127   -3.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.1540   -3.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0735    2.2673   -4.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -5.3704    5.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -7.0250    6.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -6.7367    5.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -5.9240    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -7.3628    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -5.6700    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -5.9511    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.8840    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.6375    3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -3.6810    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -3.4217    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.3765    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.6348    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.1693    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.4227    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.6209    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    0.8884    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.7720    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.0854   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    1.0487   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0596   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.7142   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    3.6549   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.5193   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.1245    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.2489    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    4.5795    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.3315   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    7.2515   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.5103   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.2848   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    2.4645   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 24 12  1  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
 10 44  1  1  0  0  0
 18 13  1  0  0  0  0
 14 49  1  1  0  0  0
 12 11  1  0  0  0  0
 13 48  1  6  0  0  0
 15 50  1  1  0  0  0
 14 10  1  0  0  0  0
 18 53  1  1  0  0  0
 11 10  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 15  9  1  0  0  0  0
 20 21  2  0  0  0  0
 10  9  1  0  0  0  0
 24 25  1  0  0  0  0
 23 19  2  0  0  0  0
 12 47  1  1  0  0  0
 23 55  1  0  0  0  0
 24 56  1  6  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
  9 43  1  6  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 22 54  1  0  0  0  0
 25 57  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.1454   -6.3634    5.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -6.3320    4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -5.5355    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -4.0403    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.2758    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.7813    2.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.0176    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.4769    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    1.2176    0.5148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5008    1.4007   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1692    0.9709   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    1.9788   -2.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6134    3.2966   -1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2917    2.9285   -0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662    2.7631    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7179    3.3695    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    4.1021   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    4.3586   -1.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7133    4.3845   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    5.5622   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    5.6835   -3.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.5517   -1.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    3.4127   -3.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.1540   -3.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0735    2.2673   -4.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0
  1 27  1  0
  1 28  1  0
 22 54  1  0
 25 57  1  0
M  END


  Mrv1652306202122573D          

 57 60  0  0  0  0            999 V2000
   -2.1454   -6.3634    5.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -6.3320    4.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0469   -5.5355    2.9701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9602   -4.0403    3.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0098    2.1540   -3.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8350   -5.9240    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -7.3628    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -5.6700    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -5.9511    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.8840    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.6375    3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -3.6810    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -3.4217    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.3765    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.6348    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.1693    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.4227    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.6209    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    0.8884    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.7720    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.0854   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    1.0487   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0596   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.7142   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    3.6549   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.5193   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.1245    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.2489    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    4.5795    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.3315   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    7.2515   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.5103   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.2848   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    2.4645   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 24 12  1  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
 10 44  1  1  0  0  0
 18 13  1  0  0  0  0
 14 49  1  1  0  0  0
 12 11  1  0  0  0  0
 13 48  1  6  0  0  0
 15 50  1  1  0  0  0
 14 10  1  0  0  0  0
 18 53  1  1  0  0  0
 11 10  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 15  9  1  0  0  0  0
 20 21  2  0  0  0  0
 10  9  1  0  0  0  0
 24 25  1  0  0  0  0
 23 19  2  0  0  0  0
 12 47  1  1  0  0  0
 23 55  1  0  0  0  0
 24 56  1  6  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
  9 43  1  6  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 22 54  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@]([H])(O[H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-13-14-9-10-15-17(22(24)25)12-19(23)18-11-16(13)20(14)21(15)18/h9-10,12-16,18-21,23H,2-8,11H2,1H3,(H,24,25)/t13-,14-,15+,16+,18+,19+,20-,21+/m1/s1

> <INCHI_KEY>
SBFRUSBMDXTFNO-KIBIGZOQSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.495

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56163960088391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R,9R,10R,11S,12S)-9-hydroxy-2-octyltetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.400270496666668

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.558296145343363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.505145047416169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0220628662350206

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
100.51849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6R,9R,10R,11S,12S)-9-hydroxy-2-octyltetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.1454   -6.3634    5.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -6.3320    4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -5.5355    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -4.0403    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.2758    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.7813    2.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.0176    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.4769    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    1.2176    0.5148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5008    1.4007   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1692    0.9709   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    1.9788   -2.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6134    3.2966   -1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2917    2.9285   -0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662    2.7631    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7179    3.3695    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    4.1021   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    4.3586   -1.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7133    4.3845   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    5.5622   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    5.6835   -3.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.5517   -1.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    3.4127   -3.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.1540   -3.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0735    2.2673   -4.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -5.3704    5.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -7.0250    6.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -6.7367    5.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -5.9240    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -7.3628    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -5.6700    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -5.9511    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.8840    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.6375    3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -3.6810    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -3.4217    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.3765    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.6348    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.1693    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.4227    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.6209    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    0.8884    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.7720    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.0854   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    1.0487   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0596   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.7142   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    3.6549   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.5193   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.1245    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.2489    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    4.5795    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.3315   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    7.2515   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.5103   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.2848   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    2.4645   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 24 12  1  0
  8  7  1  0
 12 13  1  0
  7  6  1  0
 18 19  1  0
  6  5  1  0
 18 17  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 14 15  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 16 17  2  0
 10 44  1  1
 18 13  1  0
 14 49  1  1
 12 11  1  0
 13 48  1  6
 15 50  1  1
 14 10  1  0
 18 53  1  1
 11 10  1  0
 19 20  1  0
 23 24  1  0
 20 22  1  0
 15  9  1  0
 20 21  2  0
 10  9  1  0
 24 25  1  0
 23 19  2  0
 12 47  1  1
 23 55  1  0
 24 56  1  6
 16 51  1  0
 17 52  1  0
 11 45  1  0
 11 46  1  0
  9 43  1  6
  8 41  1  0
  8 42  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 22 54  1  0
 25 57  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      -2.145  -6.363   5.382  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.823  -6.332   4.021  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.047  -5.535   2.970  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.960  -4.040   3.285  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.269  -3.276   2.153  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.178  -1.781   2.466  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.488  -1.018   1.335  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.396   0.477   1.648  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.316   1.218   0.515  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.501   1.401  -0.806  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.169   0.971  -2.122  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.301   1.979  -2.267  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.613   3.297  -1.869  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.292   2.929  -0.701  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.366   2.763   0.680  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.718   3.369   0.828  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.275   4.102  -0.153  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.664   4.359  -1.523  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.713   4.385  -2.634  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.598   5.562  -2.784  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.510   5.684  -3.583  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.300   6.552  -1.929  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.841   3.413  -3.571  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.010   2.154  -3.602  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.073   2.267  -4.662  0.00  0.00           O+0
HETATM   26  H   UNK     0      -2.118  -5.370   5.840  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.695  -7.025   6.060  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.120  -6.737   5.302  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.835  -5.924   4.127  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.933  -7.363   3.664  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.546  -5.670   2.002  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.037  -5.951   2.865  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.403  -3.884   4.215  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.969  -3.638   3.437  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.262  -3.681   1.998  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.824  -3.422   1.218  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.185  -1.377   2.621  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.623  -1.635   3.401  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.039  -1.169   0.399  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.519  -1.423   1.176  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.162   0.621   2.581  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.401   0.888   1.805  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.308   0.772   0.353  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.548   1.085  -0.734  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.546   1.049  -2.949  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.534  -0.060  -2.077  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.075   1.714  -1.533  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.014   3.655  -2.698  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.215   3.519  -0.673  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.293   3.124   1.482  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.226   3.249   1.781  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.232   4.580   0.052  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.157   5.332  -1.479  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.949   7.252  -2.150  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.583   3.510  -4.361  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.647   1.285  -3.799  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.572   2.465  -5.473  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    5    3   33   34                                             
CONECT    5    6    4   35   36                                             
CONECT    6    7    5   37   38                                             
CONECT    7    8    6   39   40                                             
CONECT    8    9    7   41   42                                             
CONECT    9    8   15   10   43                                             
CONECT   10   44   14   11    9                                             
CONECT   11   12   10   45   46                                             
CONECT   12   24   13   11   47                                             
CONECT   13   12   14   18   48                                             
CONECT   14   13   15   49   10                                             
CONECT   15   14   16   50    9                                             
CONECT   16   15   17   51                                                  
CONECT   17   18   16   52                                                  
CONECT   18   19   17   13   53                                             
CONECT   19   18   20   23                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   54                                                       
CONECT   23   24   19   55                                                  
CONECT   24   12   23   25   56                                             
CONECT   25   24   57                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
   -2.1454   -6.3634    5.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -6.3320    4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -5.5355    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -4.0403    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.2758    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.7813    2.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.0176    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.4769    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    1.2176    0.5148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5008    1.4007   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1692    0.9709   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    1.9788   -2.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6134    3.2966   -1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2917    2.9285   -0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662    2.7631    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7179    3.3695    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    4.1021   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    4.3586   -1.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7133    4.3845   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    5.5622   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    5.6835   -3.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.5517   -1.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    3.4127   -3.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.1540   -3.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0735    2.2673   -4.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -5.3704    5.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -7.0250    6.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -6.7367    5.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -5.9240    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -7.3628    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -5.6700    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -5.9511    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.8840    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -3.6375    3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -3.6810    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -3.4217    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.3765    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.6348    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.1693    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.4227    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.6209    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    0.8884    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.7720    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.0854   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    1.0487   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0596   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.7142   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    3.6549   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.5193   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.1245    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.2489    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    4.5795    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.3315   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    7.2515   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.5103   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.2848   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    2.4645   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 24 12  1  0
  8  7  1  0
 12 13  1  0
  7  6  1  0
 18 19  1  0
  6  5  1  0
 18 17  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 14 15  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 16 17  2  0
 10 44  1  1
 18 13  1  0
 14 49  1  1
 12 11  1  0
 13 48  1  6
 15 50  1  1
 14 10  1  0
 18 53  1  1
 11 10  1  0
 19 20  1  0
 23 24  1  0
 20 22  1  0
 15  9  1  0
 20 21  2  0
 10  9  1  0
 24 25  1  0
 23 19  2  0
 12 47  1  1
 23 55  1  0
 24 56  1  6
 16 51  1  0
 17 52  1  0
 11 45  1  0
 11 46  1  0
  9 43  1  6
  8 41  1  0
  8 42  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 22 54  1  0
 25 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
Beilschmiedate a	Generator

Chemical Formula

C₂₂H₃₂O₃

Average Mass

344.4950 Da

Monoisotopic Mass

344.23514 Da

IUPAC Name

(1S,2S,3R,6R,9R,10R,11S,12S)-9-hydroxy-2-octyltetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

Traditional Name

(1S,2S,3R,6R,9R,10R,11S,12S)-9-hydroxy-2-octyltetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])[C@]([H])(O[H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

InChI Identifier

InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-13-14-9-10-15-17(22(24)25)12-19(23)18-11-16(13)20(14)21(15)18/h9-10,12-16,18-21,23H,2-8,11H2,1H3,(H,24,25)/t13-,14-,15+,16+,18+,19+,20-,21+/m1/s1

InChI Key

SBFRUSBMDXTFNO-KIBIGZOQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Beilschmiedia anacardioides	JEOL database	Chouna, J. R., et al, Phytochemistry 70, 684 (2009)
Beilschmiedia anacardiolides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	4.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.52 m³·mol⁻¹	ChemAxon
Polarizability	41.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28511598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42646683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chouna, J. R., et al. (2009). Chouna, J. R., et al, Phytochemistry 70, 684 (2009). Phytochem..

Showing NP-Card for beilschmiedic acid A (NP0038205)

MOL for NP0038205 (beilschmiedic acid A)

3D MOL for NP0038205 (beilschmiedic acid A)

3D SDF for NP0038205 (beilschmiedic acid A)

3D-SDF for NP0038205 (beilschmiedic acid A)

PDB for NP0038205 (beilschmiedic acid A)

3D PDB for NP0038205 (beilschmiedic acid A)

SMILES for NP0038205 (beilschmiedic acid A)

INCHI for NP0038205 (beilschmiedic acid A)

Structure for NP0038205 (beilschmiedic acid A)

3D Structure for NP0038205 (beilschmiedic acid A)