Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:47 UTC

Update Date

2021-09-14 15:44:38 UTC

HMDB ID

HMDB0060871

Secondary Accession Numbers

HMDB60871

Metabolite Identification

Common Name

RPR123142

Description

RPR123142 is a metabolite of cabazitaxel. Cabazitaxel (previously XRP-6258, trade name Jevtana) is a semi-synthetic derivative of a natural taxoid. It was developed by Sanofi-Aventis and was approved by the U.S. Food and Drug Administration (FDA) for the treatment of hormone-refractory prostate cancer on June 17, 2010. It is a microtubule inhibitor. Cabazitaxel in combination with prednisone is a treatment option for hormone-refractory prostate cancer following or during docetaxel-based treatment. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07041312042D          

 59 64  0  0  1  0            999 V2000
    6.1384   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.6805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5424    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    0.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    0.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4064    0.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7571    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8760   -0.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -1.1468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7643   -1.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -2.2225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4614   -1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -3.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1586   -3.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291   -2.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -3.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -4.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -4.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -1.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5623   -2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3004   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  6  0  0  0
 50 57  1  0  0  0  0
 24 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

HMDB0060871
     RDKit          3D
RPR123142
114119  0  0  0  0  0  0  0  0999 V2000
   -4.3500    3.0343   -4.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    1.6818   -3.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.2721   -2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.8667   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.1957   -0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1213   -1.1626   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158   -1.1647    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.1639   -0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6731    1.1037    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901    1.2364    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    2.2471    3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    0.4415    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.3203   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.2361    0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3208    0.4959    1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.0312    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.1735    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.8537    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.1869    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    2.9577    4.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    2.3742    6.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.0359    6.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    0.2698    4.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.4448   -0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4541   -1.2343   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.4573   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.6955   -1.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2489   -1.8572   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -3.0379   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -4.0506   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -3.2359   -1.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6661   -4.6010   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -2.6230    0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6121   -1.2178    0.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -0.2662    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.6782   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    1.0815    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    2.0587    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.9284   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    1.9136    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    3.4229    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -3.3318    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -4.3051    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -4.9461    3.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -4.6363    3.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -3.6775    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -3.0284    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.7574   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.0479   -3.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.3280   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.8085   -3.4458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5057    0.5881   -4.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    0.5684   -3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.7706   -4.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.2141   -2.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0446   -1.0779   -2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    0.7590   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    2.1042   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.9082   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    3.3863   -3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    3.2524   -5.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    3.6703   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    2.1818   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4144    1.8680   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    0.2990   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615    0.6699   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -2.0447    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -1.3620    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    1.8276    4.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    2.6142    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169    3.0978    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    1.4527   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -1.2552    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.6260    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    3.9927    4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.9761    6.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.6184    7.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -0.7792    5.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.0664   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.4127    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.3471    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -2.7038   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -2.7335   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598   -5.0279   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -2.7627    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.9020    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    2.9236   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    1.1312   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.6288   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    2.8584    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    1.1762    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.5481    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    3.6521    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    4.1714   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    3.4766   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -4.5261    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -5.6985    3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -5.1499    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -3.4098    3.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.2799    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.2070   -4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.5549   -4.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.8094   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.9193   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.2736   -5.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -1.4204   -3.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -0.9889   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -1.9419   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    2.5042   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    2.2555    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    2.8889   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.9740   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.3457    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.8451   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 27 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  1
 50 57  1  0
 57 58  1  0
 57 59  1  0
 55  3  1  0
  8  5  1  0
 55 13  1  0
 23 18  1  0
 57 24  1  0
 47 42  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  1
  4 64  1  0
  4 65  1  0
  5 66  1  1
  7 67  1  0
  7 68  1  0
 11 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  0
 14 73  1  1
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  6
 31 83  1  6
 32 84  1  0
 33 85  1  6
 34 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 51104  1  1
 52105  1  0
 56106  1  0
 56107  1  0
 56108  1  0
 58109  1  0
 58110  1  0
 58111  1  0
 59112  1  0
 59113  1  0
 59114  1  0
M  END


  Mrv0541 07041312042D          

 59 64  0  0  1  0            999 V2000
    6.1384   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.6805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5424    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    0.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    0.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4064    0.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7571    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8760   -0.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -1.1468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7643   -1.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -2.2225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4614   -1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -3.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1586   -3.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291   -2.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -3.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -4.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -4.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -1.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5623   -2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3004   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  6  0  0  0
 50 57  1  0  0  0  0
 24 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060871

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H55NO14/c1-23-27(56-38(51)33(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)32(47)30(23)41(44,6)7)28(54-9)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1

> <INCHI_KEY>
CIHAXHLPSYZREI-JWMHMURQSA-N

> <FORMULA>
C44H55NO14

> <MOLECULAR_WEIGHT>
821.9058

> <EXACT_MASS>
821.362255473

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
84.13872716230811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.559917458666666

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.181717948213821

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565389992487724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.554832060275986

> <JCHEM_POLAR_SURFACE_AREA>
213.44999999999996

> <JCHEM_REFRACTIVITY>
208.65290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060871
     RDKit          3D
RPR123142
114119  0  0  0  0  0  0  0  0999 V2000
   -4.3500    3.0343   -4.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    1.6818   -3.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.2721   -2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.8667   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.1957   -0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1213   -1.1626   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158   -1.1647    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.1639   -0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6731    1.1037    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901    1.2364    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    2.2471    3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    0.4415    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.3203   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.2361    0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3208    0.4959    1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.0312    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.1735    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.8537    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.1869    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    2.9577    4.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    2.3742    6.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.0359    6.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    0.2698    4.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.4448   -0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4541   -1.2343   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.4573   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.6955   -1.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2489   -1.8572   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -3.0379   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -4.0506   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -3.2359   -1.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6661   -4.6010   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -2.6230    0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6121   -1.2178    0.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -0.2662    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.6782   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    1.0815    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    2.0587    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.9284   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    1.9136    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    3.4229    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -3.3318    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -4.3051    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -4.9461    3.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -4.6363    3.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -3.6775    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -3.0284    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.7574   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.0479   -3.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.3280   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.8085   -3.4458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5057    0.5881   -4.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    0.5684   -3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.7706   -4.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.2141   -2.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0446   -1.0779   -2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    0.7590   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    2.1042   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.9082   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    3.3863   -3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    3.2524   -5.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    3.6703   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    2.1818   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4144    1.8680   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    0.2990   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615    0.6699   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -2.0447    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -1.3620    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    1.8276    4.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    2.6142    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169    3.0978    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    1.4527   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -1.2552    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.6260    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    3.9927    4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.9761    6.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.6184    7.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -0.7792    5.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.0664   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.4127    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.3471    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -2.7038   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -2.7335   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598   -5.0279   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -2.7627    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.9020    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    2.9236   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    1.1312   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.6288   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    2.8584    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    1.1762    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.5481    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    3.6521    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    4.1714   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    3.4766   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -4.5261    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -5.6985    3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -5.1499    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -3.4098    3.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.2799    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.2070   -4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.5549   -4.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.8094   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.9193   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.2736   -5.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -1.4204   -3.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -0.9889   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -1.9419   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    2.5042   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    2.2555    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    2.8889   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.9740   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.3457    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.8451   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 27 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  1
 50 57  1  0
 57 58  1  0
 57 59  1  0
 55  3  1  0
  8  5  1  0
 55 13  1  0
 23 18  1  0
 57 24  1  0
 47 42  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  1
  4 64  1  0
  4 65  1  0
  5 66  1  1
  7 67  1  0
  7 68  1  0
 11 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  0
 14 73  1  1
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  6
 31 83  1  6
 32 84  1  0
 33 85  1  6
 34 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 51104  1  1
 52105  1  0
 56106  1  0
 56107  1  0
 56108  1  0
 58109  1  0
 58110  1  0
 58111  1  0
 59112  1  0
 59113  1  0
 59114  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      11.458  -1.129   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.946  -1.653   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.325  -1.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.479   0.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.229   1.162   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.596   2.566   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.192   1.933   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.825   0.529   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.492   0.115   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.086   2.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.437   3.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.373   2.142   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.671  -1.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.901  -0.908   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.280   0.987   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.995   2.929   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.248   4.618   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.364   3.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.021   2.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.303   3.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.285   4.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.058   5.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.382   4.743   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.749  -1.546   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.635  -0.506   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.081  -1.188   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.213  -2.141   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.427  -2.306   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.374  -3.546   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.950  -4.246   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.880  -4.149   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.595  -2.736   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.312  -5.729   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -5.896  -6.030   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -7.100  -4.983   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.641  -5.291   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.241  -3.409   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.638  -2.761   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.035  -2.113   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.990  -1.364   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.286  -4.158   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.114  -6.929   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.599  -6.650   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.600  -7.821   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.115  -9.273   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.630  -9.552   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.629  -8.380   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.729  -2.965   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.242  -4.467   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.073  -2.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.640  -2.902   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.783  -4.554   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.261  -2.603   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.397  -4.280   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.921  -1.903   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.027  -3.136   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.095  -0.200   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.454   0.982   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.283   1.149   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5    9   13                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   55                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   14   25   26   57                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   48                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   33   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   27   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   57                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   13   56                                             
CONECT   56   55                                                            
CONECT   57   50   24   58   59                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0060871
HETATM    1  C1  UNL     1      -4.350   3.034  -4.050  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.572   1.682  -3.892  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.483   1.272  -2.623  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.859   0.867  -2.177  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.891   0.196  -0.881  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.121  -1.163  -0.765  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.116  -1.165   0.250  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.645   0.164  -0.053  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.673   1.104   0.995  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.590   1.236   1.956  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.590   2.247   3.054  1.00  0.00           C  
HETATM   12  O4  UNL     1      -6.543   0.442   1.936  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.326   0.320  -0.823  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.281  -0.236   0.080  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.321   0.496   1.286  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.595   0.031   2.538  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.834  -1.174   2.513  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.600   0.854   3.742  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.288   2.187   3.722  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.294   2.958   4.886  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.618   2.374   6.068  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.938   1.036   6.119  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.927   0.270   4.939  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.930  -0.445  -0.448  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.454  -1.234  -1.567  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.048  -1.457  -0.102  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.905  -1.696  -1.359  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.249  -1.857  -1.142  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.888  -3.038  -1.301  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.211  -4.051  -1.658  1.00  0.00           O  
HETATM   31  C22 UNL     1       4.333  -3.236  -1.089  1.00  0.00           C  
HETATM   32  O10 UNL     1       4.666  -4.601  -1.149  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.893  -2.623   0.152  1.00  0.00           C  
HETATM   34  N1  UNL     1       4.612  -1.218   0.266  1.00  0.00           N  
HETATM   35  C24 UNL     1       5.642  -0.266   0.134  1.00  0.00           C  
HETATM   36  O11 UNL     1       6.817  -0.678  -0.086  1.00  0.00           O  
HETATM   37  O12 UNL     1       5.405   1.081   0.235  1.00  0.00           O  
HETATM   38  C25 UNL     1       6.426   2.059   0.105  1.00  0.00           C  
HETATM   39  C26 UNL     1       7.054   1.928  -1.286  1.00  0.00           C  
HETATM   40  C27 UNL     1       7.471   1.914   1.178  1.00  0.00           C  
HETATM   41  C28 UNL     1       5.781   3.423   0.224  1.00  0.00           C  
HETATM   42  C29 UNL     1       4.535  -3.332   1.404  1.00  0.00           C  
HETATM   43  C30 UNL     1       5.368  -4.305   1.974  1.00  0.00           C  
HETATM   44  C31 UNL     1       5.026  -4.946   3.150  1.00  0.00           C  
HETATM   45  C32 UNL     1       3.851  -4.636   3.786  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.033  -3.678   3.221  1.00  0.00           C  
HETATM   47  C34 UNL     1       3.350  -3.028   2.056  1.00  0.00           C  
HETATM   48  C35 UNL     1       0.596  -0.757  -2.510  1.00  0.00           C  
HETATM   49  C36 UNL     1       1.062  -1.048  -3.883  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.125   0.328  -2.347  1.00  0.00           C  
HETATM   51  C38 UNL     1      -0.865   0.808  -3.446  1.00  0.00           C  
HETATM   52  O13 UNL     1      -0.506   0.588  -4.726  1.00  0.00           O  
HETATM   53  C39 UNL     1      -2.378   0.568  -3.211  1.00  0.00           C  
HETATM   54  O14 UNL     1      -2.832   0.771  -4.305  1.00  0.00           O  
HETATM   55  C40 UNL     1      -3.429   0.214  -2.277  1.00  0.00           C  
HETATM   56  C41 UNL     1      -4.045  -1.078  -2.812  1.00  0.00           C  
HETATM   57  C42 UNL     1      -0.154   0.759  -0.907  1.00  0.00           C  
HETATM   58  C43 UNL     1      -0.790   2.104  -0.702  1.00  0.00           C  
HETATM   59  C44 UNL     1       1.260   0.908  -0.472  1.00  0.00           C  
HETATM   60  H1  UNL     1      -3.355   3.386  -3.713  1.00  0.00           H  
HETATM   61  H2  UNL     1      -4.402   3.252  -5.144  1.00  0.00           H  
HETATM   62  H3  UNL     1      -5.171   3.670  -3.605  1.00  0.00           H  
HETATM   63  H4  UNL     1      -4.213   2.182  -1.995  1.00  0.00           H  
HETATM   64  H5  UNL     1      -6.414   1.868  -2.170  1.00  0.00           H  
HETATM   65  H6  UNL     1      -6.452   0.299  -2.919  1.00  0.00           H  
HETATM   66  H7  UNL     1      -6.761   0.670  -0.298  1.00  0.00           H  
HETATM   67  H8  UNL     1      -4.433  -2.045   0.138  1.00  0.00           H  
HETATM   68  H9  UNL     1      -5.634  -1.362   1.202  1.00  0.00           H  
HETATM   69  H10 UNL     1      -5.323   1.828   4.029  1.00  0.00           H  
HETATM   70  H11 UNL     1      -6.645   2.614   3.141  1.00  0.00           H  
HETATM   71  H12 UNL     1      -4.917   3.098   2.821  1.00  0.00           H  
HETATM   72  H13 UNL     1      -3.196   1.453  -0.688  1.00  0.00           H  
HETATM   73  H14 UNL     1      -2.623  -1.255   0.411  1.00  0.00           H  
HETATM   74  H15 UNL     1      -2.032   2.626   2.761  1.00  0.00           H  
HETATM   75  H16 UNL     1      -2.036   3.993   4.780  1.00  0.00           H  
HETATM   76  H17 UNL     1      -2.625   2.976   6.990  1.00  0.00           H  
HETATM   77  H18 UNL     1      -3.190   0.618   7.082  1.00  0.00           H  
HETATM   78  H19 UNL     1      -3.190  -0.779   5.055  1.00  0.00           H  
HETATM   79  H20 UNL     1      -1.810  -2.066  -1.228  1.00  0.00           H  
HETATM   80  H21 UNL     1      -0.504  -2.413   0.194  1.00  0.00           H  
HETATM   81  H22 UNL     1       0.679  -1.347   0.784  1.00  0.00           H  
HETATM   82  H23 UNL     1       0.527  -2.704  -1.720  1.00  0.00           H  
HETATM   83  H24 UNL     1       4.831  -2.733  -1.980  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.560  -5.028  -0.250  1.00  0.00           H  
HETATM   85  H26 UNL     1       6.022  -2.763   0.053  1.00  0.00           H  
HETATM   86  H27 UNL     1       3.648  -0.902   0.449  1.00  0.00           H  
HETATM   87  H28 UNL     1       7.467   2.924  -1.599  1.00  0.00           H  
HETATM   88  H29 UNL     1       7.804   1.131  -1.249  1.00  0.00           H  
HETATM   89  H30 UNL     1       6.214   1.629  -1.974  1.00  0.00           H  
HETATM   90  H31 UNL     1       7.981   2.858   1.423  1.00  0.00           H  
HETATM   91  H32 UNL     1       8.250   1.176   0.834  1.00  0.00           H  
HETATM   92  H33 UNL     1       7.000   1.548   2.127  1.00  0.00           H  
HETATM   93  H34 UNL     1       5.665   3.652   1.306  1.00  0.00           H  
HETATM   94  H35 UNL     1       6.497   4.171  -0.192  1.00  0.00           H  
HETATM   95  H36 UNL     1       4.809   3.477  -0.295  1.00  0.00           H  
HETATM   96  H37 UNL     1       6.288  -4.526   1.445  1.00  0.00           H  
HETATM   97  H38 UNL     1       5.697  -5.698   3.569  1.00  0.00           H  
HETATM   98  H39 UNL     1       3.617  -5.150   4.692  1.00  0.00           H  
HETATM   99  H40 UNL     1       2.092  -3.410   3.706  1.00  0.00           H  
HETATM  100  H41 UNL     1       2.707  -2.280   1.617  1.00  0.00           H  
HETATM  101  H42 UNL     1       1.622  -0.207  -4.341  1.00  0.00           H  
HETATM  102  H43 UNL     1       0.329  -1.555  -4.519  1.00  0.00           H  
HETATM  103  H44 UNL     1       1.869  -1.809  -3.773  1.00  0.00           H  
HETATM  104  H45 UNL     1      -0.864   1.919  -3.427  1.00  0.00           H  
HETATM  105  H46 UNL     1      -0.066   1.274  -5.237  1.00  0.00           H  
HETATM  106  H47 UNL     1      -3.416  -1.420  -3.712  1.00  0.00           H  
HETATM  107  H48 UNL     1      -5.027  -0.989  -3.256  1.00  0.00           H  
HETATM  108  H49 UNL     1      -3.999  -1.942  -2.175  1.00  0.00           H  
HETATM  109  H50 UNL     1      -1.353   2.504  -1.567  1.00  0.00           H  
HETATM  110  H51 UNL     1      -1.221   2.255   0.281  1.00  0.00           H  
HETATM  111  H52 UNL     1       0.050   2.889  -0.687  1.00  0.00           H  
HETATM  112  H53 UNL     1       1.514   1.974  -0.129  1.00  0.00           H  
HETATM  113  H54 UNL     1       1.619   0.346   0.376  1.00  0.00           H  
HETATM  114  H55 UNL     1       1.993   0.845  -1.337  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4   55   63
CONECT    4    5   64   65
CONECT    5    6    8   66
CONECT    6    7
CONECT    7    8   67   68
CONECT    8    9   13
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   69   70   71
CONECT   13   14   55   72
CONECT   14   15   24   73
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   23
CONECT   19   20   74
CONECT   20   21   21   75
CONECT   21   22   76
CONECT   22   23   23   77
CONECT   23   78
CONECT   24   25   26   57
CONECT   25   79
CONECT   26   27   80   81
CONECT   27   28   48   82
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   33   83
CONECT   32   84
CONECT   33   34   42   85
CONECT   34   35   86
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39   40   41
CONECT   39   87   88   89
CONECT   40   90   91   92
CONECT   41   93   94   95
CONECT   42   43   43   47
CONECT   43   44   96
CONECT   44   45   45   97
CONECT   45   46   98
CONECT   46   47   47   99
CONECT   47  100
CONECT   48   49   50   50
CONECT   49  101  102  103
CONECT   50   51   57
CONECT   51   52   53  104
CONECT   52  105
CONECT   53   54   54   55
CONECT   55   56
CONECT   56  106  107  108
CONECT   57   58   59
CONECT   58  109  110  111
CONECT   59  112  113  114
END

HMDB0060871
     RDKit          3D
RPR123142
114119  0  0  0  0  0  0  0  0999 V2000
   -4.3500    3.0343   -4.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    1.6818   -3.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.2721   -2.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.8667   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.1957   -0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1213   -1.1626   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158   -1.1647    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.1639   -0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6731    1.1037    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901    1.2364    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    2.2471    3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    0.4415    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.3203   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.2361    0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3208    0.4959    1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.0312    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.1735    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.8537    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.1869    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    2.9577    4.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    2.3742    6.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.0359    6.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    0.2698    4.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.4448   -0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4541   -1.2343   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.4573   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.6955   -1.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2489   -1.8572   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -3.0379   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -4.0506   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -3.2359   -1.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6661   -4.6010   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -2.6230    0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6121   -1.2178    0.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -0.2662    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.6782   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    1.0815    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    2.0587    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.9284   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    1.9136    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    3.4229    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -3.3318    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -4.3051    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -4.9461    3.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -4.6363    3.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -3.6775    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -3.0284    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.7574   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.0479   -3.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.3280   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.8085   -3.4458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5057    0.5881   -4.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    0.5684   -3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.7706   -4.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.2141   -2.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0446   -1.0779   -2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    0.7590   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    2.1042   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.9082   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    3.3863   -3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    3.2524   -5.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    3.6703   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    2.1818   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4144    1.8680   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    0.2990   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615    0.6699   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -2.0447    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -1.3620    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    1.8276    4.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    2.6142    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169    3.0978    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    1.4527   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -1.2552    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.6260    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    3.9927    4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.9761    6.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.6184    7.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -0.7792    5.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.0664   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.4127    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.3471    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -2.7038   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -2.7335   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598   -5.0279   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -2.7627    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.9020    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    2.9236   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    1.1312   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.6288   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    2.8584    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    1.1762    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.5481    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    3.6521    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    4.1714   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    3.4766   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -4.5261    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -5.6985    3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -5.1499    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -3.4098    3.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.2799    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.2070   -4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.5549   -4.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.8094   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.9193   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.2736   -5.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -1.4204   -3.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -0.9889   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -1.9419   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    2.5042   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    2.2555    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    2.8889   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.9740   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.3457    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.8451   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 27 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  1
 50 57  1  0
 57 58  1  0
 57 59  1  0
 55  3  1  0
  8  5  1  0
 55 13  1  0
 23 18  1  0
 57 24  1  0
 47 42  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  1
  4 64  1  0
  4 65  1  0
  5 66  1  1
  7 67  1  0
  7 68  1  0
 11 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  0
 14 73  1  1
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  6
 31 83  1  6
 32 84  1  0
 33 85  1  6
 34 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 51104  1  1
 52105  1  0
 56106  1  0
 56107  1  0
 56108  1  0
 58109  1  0
 58110  1  0
 58111  1  0
 59112  1  0
 59113  1  0
 59114  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₅₅NO₁₄

Average Molecular Weight

821.9058

Monoisotopic Molecular Weight

821.362255473

IUPAC Name

(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Traditional Name

(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C

InChI Identifier

InChI=1S/C44H55NO14/c1-23-27(56-38(51)33(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)32(47)30(23)41(44,6)7)28(54-9)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1

InChI Key

CIHAXHLPSYZREI-JWMHMURQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Tertiary alcohol
Carbamic acid ester
Carboxylic acid ester
Carbonic acid derivative
Oxetane
Ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060871)

Organ

Kidney (HMDB: HMDB0060871)
Liver (HMDB: HMDB0060871)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060871)

Cellular substructure

Cytoplasm (HMDB: HMDB0060871)
Membrane (HMDB: HMDB0060871)

Source

Endogenous

Endogenous (HMDB: HMDB0060871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.56	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.45 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	208.65 m³·mol⁻¹	ChemAxon
Polarizability	84.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	310.278	30932474
DeepCCS	[M+Na]+	284.187	30932474
AllCCS	[M+H]+	277.1	32859911
AllCCS	[M+H-H2O]+	277.0	32859911
AllCCS	[M+NH4]+	277.2	32859911
AllCCS	[M+Na]+	277.2	32859911
AllCCS	[M-H]-	260.2	32859911
AllCCS	[M+Na-2H]-	265.0	32859911
AllCCS	[M+HCOO]-	270.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
RPR123142	CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C	4997.0	Standard polar	33892256
RPR123142	CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C	4470.5	Standard non polar	33892256
RPR123142	CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C	5077.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - RPR123142 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR123142 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR123142 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR123142 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR123142 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 10V, Positive-QTOF	splash10-0ar1-4430021920-1fdcb6c2ae5fbce7d580	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 20V, Positive-QTOF	splash10-0a6r-8730150900-a4add22cc060bd7357d0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 40V, Positive-QTOF	splash10-0a4i-3920220000-c93c9c3e5d9a1f6f6786	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 10V, Negative-QTOF	splash10-05fr-6320050930-2f346fbefbe907a1a797	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 20V, Negative-QTOF	splash10-0ab9-9110180210-95f0245fd407657a1a7b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 40V, Negative-QTOF	splash10-0adi-9300060000-9988bfdb2d7ec359055b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 10V, Positive-QTOF	splash10-009x-1390480430-68eb8f6ec371075bf883	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 20V, Positive-QTOF	splash10-0059-2590000100-ec2df03e140bbea286e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 40V, Positive-QTOF	splash10-0a4i-3902402000-b4d92e2ad944378e099e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 10V, Negative-QTOF	splash10-05g1-6550590440-fc3e072ff0ed64e22f38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 20V, Negative-QTOF	splash10-0a4i-8920242410-52678133ca31f558083c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR123142 40V, Negative-QTOF	splash10-056u-9510001010-6b5dda9017ddd5afb471	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35031807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769981

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for RPR123142 (HMDB0060871)

MOL for HMDB0060871 (RPR123142)

3D MOL for HMDB0060871 (RPR123142)

3D SDF for HMDB0060871 (RPR123142)

3D-SDF for HMDB0060871 (RPR123142)

PDB for HMDB0060871 (RPR123142)

3D PDB for HMDB0060871 (RPR123142)

SMILES for HMDB0060871 (RPR123142)

INCHI for HMDB0060871 (RPR123142)

Structure for HMDB0060871 (RPR123142)

3D Structure for HMDB0060871 (RPR123142)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra