NP-MRD: Showing NP-Card for Xerophilsin D (NP0044645)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-02-24 21:10:29 UTC

Updated at

2022-02-24 21:10:30 UTC

NP-MRD ID

NP0044645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xerophilsin D

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222102D          

 60 72  0  0  1  0            999 V2000
    3.3268    3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    3.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6592    3.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    3.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    4.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7620    4.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    3.7762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6527    2.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4556    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    2.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    3.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0087    2.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    4.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7044    4.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    4.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0816    4.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    5.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    5.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    6.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    5.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    3.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    3.5088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9648    4.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    4.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2812    3.6238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7446    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    3.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    3.5018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3063    2.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    3.3806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1020    2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    4.1561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6880    4.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126    4.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    5.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    5.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    4.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2126    4.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4109    4.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    5.4657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1910    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    4.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9676    4.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    6.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    6.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    7.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    6.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
  5 24  1  0  0  0  0
 10 24  1  0  0  0  0
 16 24  1  0  0  0  0
  7 25  1  1  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  6  0  0  0
 31 32  2  0  0  0  0
 33 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  6  0  0  0
 36 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 29 55  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  1  6  0  0  0
 53 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  END

     RDKit          3D

108120  0  0  0  0  0  0  0  0999 V2000
    5.1003   -4.0298   -3.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221   -2.5690   -3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -1.7329   -3.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -2.1025   -2.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.7237   -2.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3235   -0.4400   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.0850   -1.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7551    1.0971   -0.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8025    1.8375   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.0630   -0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9733    2.2256    0.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    0.9244    1.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5551    0.9206    2.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.4807    1.9824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6797   -0.8072    2.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.5705    1.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2025    1.4126    1.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8561    2.7680    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.6678    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    1.4501    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    2.0261   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    1.0702   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    0.8410   -0.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6916   -0.3313   -0.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3870    0.1092    0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4029   -0.9364    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -1.7381    1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.8898   -1.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -2.2594   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -2.3248   -2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -2.0724   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.0980   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -0.3484   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -1.0532   -0.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7346   -2.4647   -0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0885   -2.4222   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -1.3698    0.9157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3373   -1.4212    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.6772    1.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0951   -0.9767    2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.7610    1.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5973    1.5933    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    1.1129    0.9990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0143    1.5916    1.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5318    1.6656    3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897    3.0498    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    0.8238    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7111    0.2417    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6806    0.1583   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.0845    0.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2183   -0.1873   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5125   -0.6774   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -2.1180   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -2.7498   -1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5957   -4.5140   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -4.4724   -3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.2844   -4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -0.1844   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.3056   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -1.3359   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.5836   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.6894   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    2.9753   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    0.8956    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.1309    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -0.8117    3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175   -0.4877    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    3.4402    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920    2.7147    3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    3.2692    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -0.1453    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    1.3875    3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    0.1872    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    0.3929    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    2.0641    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    2.1317   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0093   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464    1.6341   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    0.2164   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -1.2460   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -2.9148   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -2.7259   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -3.3346   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -1.5193   -3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -3.1528    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -1.6263    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.1764    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.8616    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    2.4382    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    1.9192    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    0.6822    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    2.4006    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4184    2.0952    3.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810    3.5400    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.9703    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    3.5894    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136    1.5179    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396    0.0752    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5908    0.7969    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1417   -0.7825    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348    1.0316   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617   -0.7391   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    0.7968   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561   -0.3269   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -0.1161   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114   -2.6836   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -2.2531   -3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -3.8512   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 53  1  0
 53 52  1  0
 52 51  1  0
 51 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 50 49  1  6
 34 32  1  6
 32 31  2  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 33  1  1
 28 26  1  0
 26 27  2  0
 25 26  1  1
 25  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24  5  1  0
  5  6  1  0
  6  7  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 35 54  1  0
 50 37  1  0
 33 32  1  0
 12 25  1  0
 23 16  1  0
 31 54  1  0
  7 28  1  0
 50 51  1  0
 24 25  1  0
 39 34  1  0
 50 43  1  0
  7  8  1  0
 23 10  1  0
 54108  1  1
 53106  1  0
 53107  1  0
 52104  1  0
 52105  1  0
 51103  1  6
 35 85  1  1
 37 86  1  1
 40 87  1  0
 41 88  1  1
 42 89  1  0
 43 90  1  6
 45 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 46 95  1  0
 46 96  1  0
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 30 83  1  0
 30 84  1  0
 29 81  1  0
 29 82  1  0
  8 62  1  1
 10 63  1  6
 13 64  1  0
 14 65  1  1
 15 66  1  0
 16 67  1  6
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 24 80  1  1
  5 58  1  6
  6 59  1  0
  6 60  1  0
  7 61  1  6
  1 55  1  0
  1 56  1  0
  1 57  1  0
M  END


  Mrv1652302242222102D          

 60 72  0  0  1  0            999 V2000
    3.3268    3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    3.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6592    3.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    3.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    4.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7620    4.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    3.7762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6527    2.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4556    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    2.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    3.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0087    2.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    4.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7044    4.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    4.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0816    4.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    5.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    5.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    6.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    5.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    3.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    3.5088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9648    4.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    4.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2812    3.6238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7446    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    3.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    3.5018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3063    2.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    3.3806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1020    2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    4.1561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6880    4.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126    4.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    5.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    5.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    4.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2126    4.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4109    4.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    5.4657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1910    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    4.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9676    4.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    6.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    6.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    7.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    6.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
  5 24  1  0  0  0  0
 10 24  1  0  0  0  0
 16 24  1  0  0  0  0
  7 25  1  1  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  6  0  0  0
 31 32  2  0  0  0  0
 33 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  6  0  0  0
 36 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 29 55  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  1  6  0  0  0
 53 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@@]4([C@H]1OC1O[C@]4(O)[C@@H](O)[C@]4([H])C(C)(C)CCC[C@]314)C1=C2CC[C@@]2(O1)C(=O)[C@@]13[C@H]4OC5O[C@]1(O)[C@@H](O)[C@]1([H])C(C)(C)CCC[C@]51[C@]3([H])[C@H](C[C@@]24[H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H54O12/c1-17(43)49-21-16-20-30-40(23(21)37-14-7-12-35(4,5)25(37)27(45)42(40,48)54-33(37)51-30)31(46)38(20)15-10-19-18-8-9-22-36-13-6-11-34(2,3)24(36)26(44)41(47)39(22,29(19)52-38)28(18)50-32(36)53-41/h18,20-28,30,32-33,44-45,47-48H,6-16H2,1-5H3/t18-,20+,21-,22-,23-,24+,25+,26-,27-,28-,30-,32?,33?,36+,37+,38-,39+,40+,41-,42+/m0/s1

> <INCHI_KEY>
UDPNQJKNCCDVFA-TXOZJBCGSA-N

> <FORMULA>
C42H54O12

> <MOLECULAR_WEIGHT>
750.882

> <EXACT_MASS>
750.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.83911008312401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,1'S,2S,2'S,3'S,5'R,6S,7S,8R,8'R,9'S,13R,13'S,14S,14'S,15'R,17S,21S)-6,7,13',14'-tetrahydroxy-9,9,16',16'-tetramethyl-7'-oxo-3,5,10',12',22-pentaoxaspiro[heptacyclo[12.9.0.0^{1,6}.0^{2,17}.0^{4,13}.0^{8,13}.0^{18,23}]tricosane-21,6'-hexacyclo[9.8.0.0^{1,15}.0^{2,8}.0^{5,9}.0^{8,13}]nonadecan]-18(23)-en-3'-yl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.094308153

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.78344744354471

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.18083982661907

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6862049860556683

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
185.0665

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,1'S,2S,2'S,3'S,5'R,6S,7S,8R,8'R,9'S,13R,13'S,14S,14'S,15'R,17S,21S)-6,7,13',14'-tetrahydroxy-9,9,16',16'-tetramethyl-7'-oxo-3,5,10',12',22-pentaoxaspiro[heptacyclo[12.9.0.0^{1,6}.0^{2,17}.0^{4,13}.0^{8,13}.0^{18,23}]tricosane-21,6'-hexacyclo[9.8.0.0^{1,15}.0^{2,8}.0^{5,9}.0^{8,13}]nonadecan]-18(23)-en-3'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  H   UNK     0       6.210   7.054   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.217   5.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.830   5.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.880   6.634   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.584   7.773   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       5.156   8.350   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       4.876   7.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.952   4.977   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.450   4.268   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.606   5.425   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.923   5.142   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.468   6.285   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.750   4.923   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.452   8.148   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.181   9.019   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.152   8.789   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       7.619   9.256   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       6.348  10.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.808  10.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.090  11.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.789  10.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.019   9.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.810   8.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.442   7.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.226   6.909   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.433   5.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.215   4.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.790   5.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.583   6.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.801   7.492   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.298   6.445   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.134   5.152   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.838   7.852   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.525   6.764   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.390   5.516   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.957   6.634   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.963   5.056   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.556   6.537   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.305   5.191   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.845   6.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.790   5.095   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.954   7.758   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.018   9.297   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0      -6.333   8.321   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.864   8.493   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.714   6.829   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.373   9.857   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.086  10.735   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.714  10.048   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.503   8.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.264   9.096   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      -0.767   8.732   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      -1.110  10.203   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.357   9.693   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.560   8.077   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       1.806   8.982   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0      -1.438  11.707   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.300  12.744   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.628  14.248   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.168  12.276   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   24                                             
CONECT    6    5                                                            
CONECT    7    5    8   12   25                                             
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5   10   16                                             
CONECT   25    7   26   30                                                  
CONECT   26   25    2   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   55                                             
CONECT   30   29   25                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38   51                                             
CONECT   34   33   35   55                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   50                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44   50                                             
CONECT   43   42                                                            
CONECT   44   42   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   36   42   51                                             
CONECT   51   50   33   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   29   34   56                                             
CONECT   56   55                                                            
CONECT   57   53   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄O₁₂

Average Mass

750.8820 Da

Monoisotopic Mass

750.36153 Da

IUPAC Name

(1R,1'S,2S,2'S,3'S,5'R,6S,7S,8R,8'R,9'S,13R,13'S,14S,14'S,15'R,17S,21S)-6,7,13',14'-tetrahydroxy-9,9,16',16'-tetramethyl-7'-oxo-3,5,10',12',22-pentaoxaspiro[heptacyclo[12.9.0.0^{1,6}.0^{2,17}.0^{4,13}.0^{8,13}.0^{18,23}]tricosane-21,6'-hexacyclo[9.8.0.0^{1,15}.0^{2,8}.0^{5,9}.0^{8,13}]nonadecan]-18(23)-en-3'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3([H])[C@@]4([C@H]1OC1O[C@]4(O)[C@@H](O)[C@]4([H])C(C)(C)CCC[C@]314)C1=C2CC[C@@]2(O1)C(=O)[C@@]13[C@H]4OC5O[C@]1(O)[C@@H](O)[C@]1([H])C(C)(C)CCC[C@]51[C@]3([H])[C@H](C[C@@]24[H])OC(C)=O

InChI Identifier

InChI=1S/C42H54O12/c1-17(43)49-21-16-20-30-40(23(21)37-14-7-12-35(4,5)25(37)27(45)42(40,48)54-33(37)51-30)31(46)38(20)15-10-19-18-8-9-22-36-13-6-11-34(2,3)24(36)26(44)41(47)39(22,29(19)52-38)28(18)50-32(36)53-41/h18,20-28,30,32-33,44-45,47-48H,6-16H2,1-5H3/t18-,20+,21-,22-,23-,24+,25+,26-,27-,28-,30-,32?,33?,36+,37+,38-,39+,40+,41-,42+/m0/s1

InChI Key

UDPNQJKNCCDVFA-TXOZJBCGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon xerophilus	Linington's dataset npmrd_submissions_20220207	33325237

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.49	ALOGPS
logP	3.09	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	185.07 m³·mol⁻¹	ChemAxon
Polarizability	78.84 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Xerophilsin D (NP0044645)

MOL for NP0044645 (Xerophilsin D)

3D MOL for NP0044645 (Xerophilsin D)

3D SDF for NP0044645 (Xerophilsin D)

3D-SDF for NP0044645 (Xerophilsin D)

PDB for NP0044645 (Xerophilsin D)

3D PDB for NP0044645 (Xerophilsin D)

SMILES for NP0044645 (Xerophilsin D)

INCHI for NP0044645 (Xerophilsin D)

Structure for NP0044645 (Xerophilsin D)

3D Structure for NP0044645 (Xerophilsin D)