NP-MRD: Showing NP-Card for 2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid (NP0234092)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 15:56:25 UTC

Updated at

2022-09-06 15:56:26 UTC

NP-MRD ID

NP0234092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid

Description

2-(2-Butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid is found in Cryptoporus volvatus. Based on a literature review very few articles have been published on 2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217562D          

 33 34  0  0  0  0            999 V2000
   10.8297    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702    4.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7760    5.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7782    4.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653    5.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6103    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997    2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0195    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7495    0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698   -1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
   -1.7521    2.4366   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.1305   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    0.5362   -2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -0.0210   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.0173   -0.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5051   -1.3257    0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7902   -1.2326   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -2.7684    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -3.0425    1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.3737    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.6084    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.1547    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -0.7297    0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3522   -2.0449    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.1264   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0798    0.6381    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.0409   -0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.4312   -0.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1538    0.2273   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -0.7854   -0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.2487    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.8758    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -2.1081    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716   -3.2012    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.7945    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    2.5547   -0.7383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2820    3.8818   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    3.8520   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    2.8523   -2.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    4.9166   -2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    2.8759    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    2.4308    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    3.6450   -0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    3.0283   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    2.9563   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.2520   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.3087   -2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -0.5613   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    0.8231   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -1.9716   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934   -0.2079   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853   -1.6511    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -1.9067   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.8685    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -3.4786    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -3.4499    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322    0.1948    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -0.9846    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.5131    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    0.9693    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.9795    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.4363    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -1.9504    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -2.3104    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -2.8727   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.5791   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    1.5885    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -0.1077    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    1.5272    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.1314   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -0.6082    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -1.9585    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.4803    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -4.1354    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -3.2946   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471   -2.2209    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -2.1126    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113   -3.6790    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    2.3398   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    4.5665   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    4.3244    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    5.5682   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    3.6508   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  0
 28 29  2  0
 26 31  1  0
 31 33  1  0
 31 32  2  0
 13 15  1  0
 13  5  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 24 64  1  0
 24 65  1  0
 23 62  1  0
 23 63  1  0
 22 60  1  0
 22 61  1  0
 18 59  1  1
 16 57  1  0
 16 58  1  0
 15 56  1  6
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 26 69  1  6
 27 70  1  0
 27 71  1  0
 30 72  1  0
 33 73  1  0
M  END


  Mrv1652309062217562D          

 33 34  0  0  0  0            999 V2000
   10.8297    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702    4.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7760    5.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7782    4.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653    5.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6103    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997    2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0195    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7495    0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698   -1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C(OCC1C(=C)CCC2C(C)(CO)CCCC12C)C(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30)

> <INCHI_KEY>
VNLMUYUQEVFVJO-UHFFFAOYSA-N

> <FORMULA>
C25H40O8

> <MOLECULAR_WEIGHT>
468.587

> <EXACT_MASS>
468.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.96498445125013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid

> <JCHEM_LOGP>
3.3260396780000008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.584919229367856

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102137759111339

> <JCHEM_PKA_STRONGEST_BASIC>
-1.22707721759418

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
120.95159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      20.215   7.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.728   7.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.232   8.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.744   9.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.752   7.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.264   8.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.715   9.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.586   9.043   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      27.562  10.583   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.273   7.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.768   5.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.256   5.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.248   6.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.744   5.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.736   6.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.232   4.760   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.719   4.469   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.215   3.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.703   2.722   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.695   3.887   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.199   1.267   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.687   0.976   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.183  -0.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.166  -2.225   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.224   1.849   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.719   0.394   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.728  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.240  -0.479   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      21.224  -2.225   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.736   2.140   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      23.744   0.976   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      23.240   3.595   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   18   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-(2-Butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2-oxoethyl)butanedioate	Generator

Chemical Formula

C₂₅H₄₀O₈

Average Mass

468.5870 Da

Monoisotopic Mass

468.27232 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C(OCC1C(=C)CCC2C(C)(CO)CCCC12C)C(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30)

InChI Key

VNLMUYUQEVFVJO-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cryptoporus volvatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163070037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid (NP0234092)

MOL for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

3D MOL for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

3D SDF for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

3D-SDF for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

PDB for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

3D PDB for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

SMILES for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

INCHI for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

Structure for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)

3D Structure for NP0234092 (2-(2-butoxy-1-{[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-2-oxoethyl)butanedioic acid)