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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:06:34 UTC

Update Date

2021-09-26 23:08:54 UTC

HMDB ID

HMDB0254719

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Milataxel

Description

Milataxel, also known as MAC-321 or TL139 CPD, 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. Based on a literature review a significant number of articles have been published on Milataxel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Milataxel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Milataxel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112116062D          

 61 66  0  0  0  0            999 V2000
    5.6857    5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    3.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    3.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    3.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -2.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -3.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -2.2011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -3.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -5.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 21 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 39 54  1  0  0  0  0
 18 55  1  0  0  0  0
 16 56  1  0  0  0  0
 13 57  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END

HMDB0254719
     RDKit          3D
Milataxel
116121  0  0  0  0  0  0  0  0999 V2000
   -3.7573   -6.1819   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -4.7370   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -3.8486    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -4.3768    1.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -2.4782    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -1.6057    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -0.9140    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.4687   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848    0.5046   -1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    1.4271   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    0.4866   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.6152   -1.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.9971   -3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    1.0464   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    1.3051   -3.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    0.3905    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    1.7223    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    2.8296    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    3.8324    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    3.7547    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    4.9112   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    4.9955   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    6.0367   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    7.0359   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044    6.9750   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    5.9170    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.8973    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    3.2849    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.2427   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.0487   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.2780   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.4200   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -1.3504   -1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.1263   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.8895   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.3482   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -1.0036   -1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -1.3258   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795   -1.9228    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -0.9612   -0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541   -1.2221   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201   -0.5940    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471   -2.6835   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0147   -0.5652   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -2.3823   -2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -3.5304   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -4.1855   -3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -3.3845   -3.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -2.3129   -3.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.5334    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.8514    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    0.1337    2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.8947    2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -0.3858    4.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -1.2332    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -2.4426    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -0.5043    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.1973    2.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.6175    2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    2.0596    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    2.3543    3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -6.8051   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -6.3259    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -6.4915    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -4.4878   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -4.6035   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   -2.1489    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -0.1386    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536   -1.7234    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -1.3534   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    1.6428    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    2.3183   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.0821   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.1328   -4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.9730   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.1848   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.8988    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    4.1804   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    6.0790   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    7.8627   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    7.7591    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    5.8541    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    3.6837    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.9820   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.9646   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -0.8218   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    0.2463   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    0.5870    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -1.7733   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.5075   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    0.3335    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -1.3543    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.3885    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2468   -3.3225   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594   -3.0292   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -2.9371    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -0.3557   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    0.4213   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8912   -1.2089   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -3.9086   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -5.1412   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6341   -5.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
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 61114  1  0
 61115  1  0
 61116  1  0
M  END


  Mrv1652309112116062D          

 61 66  0  0  0  0            999 V2000
    5.6857    5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    3.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    3.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    3.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3800   -2.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -3.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -2.2011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -3.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7434   -5.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0443   -0.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 26 31  1  0  0  0  0
 21 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 39 54  1  0  0  0  0
 18 55  1  0  0  0  0
 16 56  1  0  0  0  0
 13 57  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254719

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)C3=CC=CC=C3)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C4=CC=CO4)C(C)=C(C(O)C(=O)C12C)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,26-28,31-34,36,48-49,54H,10,19-21H2,1-9H3,(H,45,53)

> <INCHI_KEY>
XIVMHSNIQAICTR-UHFFFAOYSA-N

> <FORMULA>
C44H55NO16

> <MOLECULAR_WEIGHT>
853.915

> <EXACT_MASS>
853.352084695

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.89037272133851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-15-[(3-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)-2-hydroxypropanoyl)oxy]-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.1186988563333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.008329564365788

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.418915865472112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8951450219504933

> <JCHEM_POLAR_SURFACE_AREA>
243.65999999999994

> <JCHEM_REFRACTIVITY>
210.07100000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-15-({3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)-2-hydroxypropanoyl}oxy)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254719
     RDKit          3D
Milataxel
116121  0  0  0  0  0  0  0  0999 V2000
   -3.7573   -6.1819   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -4.7370   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -3.8486    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -4.3768    1.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -2.4782    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -1.6057    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -0.9140    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.4687   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848    0.5046   -1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    1.4271   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    0.4866   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.6152   -1.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.9971   -3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    1.0464   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    1.3051   -3.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    0.3905    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    1.7223    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    2.8296    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    3.8324    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    3.7547    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    4.9112   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    4.9955   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    6.0367   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    7.0359   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044    6.9750   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    5.9170    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.8973    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    3.2849    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.2427   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.0487   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.2780   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.4200   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -1.3504   -1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.1263   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2795   -1.9228    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1471   -2.6835   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0147   -0.5652   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7545    1.6428    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5904    1.0821   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.1328   -4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.9730   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.1848   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.8988    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    4.1804   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    6.0790   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    7.8627   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    7.7591    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    5.8541    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    3.6837    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.9820   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.9646   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -0.8218   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    0.2463   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    0.5870    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -1.7733   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.5075   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    0.3335    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -1.3543    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.3885    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2468   -3.3225   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594   -3.0292   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -2.9371    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -0.3557   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    0.4213   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8912   -1.2089   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -3.9086   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -5.1412   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6341   -5.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.9850    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -2.7208    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.8700    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -1.7773    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.4093    4.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.3984    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497    1.1858    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.2412    3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    2.5378    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.7951    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.2039    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    3.3621    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    1.8414    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    2.6261    3.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.613  10.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.381   9.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.564   7.746   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.980   7.140   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.331   6.823   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.514   5.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.930   4.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.113   3.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.880   2.236   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.803   1.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.036   1.927   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.465   2.842   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.281   4.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.008   5.325   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.357   6.825   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.438   5.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.408   3.767   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.052   2.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.006   1.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.405   0.579   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.441   1.616   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.212   0.283   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.443  -1.051   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.903  -1.053   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.214  -2.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.754  -2.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.525  -3.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.757  -5.050   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.217  -5.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.445  -3.719   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.229   2.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.753   2.833   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.165   3.836   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.334  -0.123   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.677   0.530   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.688  -1.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.027  -1.771   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.640  -1.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.630  -3.329   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.709  -4.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.112  -3.454   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.150  -4.591   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.389  -5.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.881  -5.621   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      -1.958  -4.109   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.947  -5.649   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.608  -6.409   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.276  -6.428   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.265  -7.968   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.254  -9.508   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.805  -7.978   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.725  -7.957   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.979  -1.029   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.709   3.641   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.651   6.354   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.282   5.911   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.929   1.025   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.501  -0.404   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.549  -1.615   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.026  -0.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   12   58                                             
CONECT   10    9   11                                                       
CONECT   11   10    8                                                       
CONECT   12    9   13   22                                                  
CONECT   13   12    6   14   57                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   56                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19   55                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32   35                                             
CONECT   22   21   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   21   17   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21                                                            
CONECT   36   19   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   54                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   40   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   39                                                            
CONECT   55   18                                                            
CONECT   56   16                                                            
CONECT   57   13                                                            
CONECT   58    9   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0254719
HETATM    1  C1  UNL     1      -3.757  -6.182  -0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.628  -4.737  -0.743  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.135  -3.849   0.343  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.586  -4.377   1.381  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.104  -2.478   0.197  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.548  -1.606   1.174  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.801  -0.914   0.662  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.342  -0.469  -0.709  1.00  0.00           C  
HETATM    9  O3  UNL     1      -6.285   0.505  -1.121  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.353   1.427  -0.561  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.217   0.487  -0.698  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.569   0.615  -1.915  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.002   0.997  -3.127  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.077   1.046  -4.280  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.179   1.305  -3.262  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.202   0.390   0.414  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.634   1.722   0.754  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.279   2.830   0.142  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.955   3.832   0.763  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.019   3.755   1.984  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.546   4.911  -0.007  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.449   4.996  -1.397  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.012   6.037  -2.099  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.694   7.036  -1.446  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.804   6.975  -0.066  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.230   5.917   0.626  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.127   1.897   0.685  1.00  0.00           C  
HETATM   28  O8  UNL     1      -0.964   3.285   0.568  1.00  0.00           O  
HETATM   29  C21 UNL     1      -0.400   1.243  -0.403  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.461   0.049  -0.088  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.846   0.278  -0.256  1.00  0.00           O  
HETATM   32  C23 UNL     1       2.668  -0.420  -1.092  1.00  0.00           C  
HETATM   33  O10 UNL     1       2.182  -1.350  -1.786  1.00  0.00           O  
HETATM   34  C24 UNL     1       4.137  -0.126  -1.223  1.00  0.00           C  
HETATM   35  O11 UNL     1       4.530   0.890  -0.391  1.00  0.00           O  
HETATM   36  C25 UNL     1       4.974  -1.348  -1.095  1.00  0.00           C  
HETATM   37  N1  UNL     1       6.342  -1.004  -1.416  1.00  0.00           N  
HETATM   38  C26 UNL     1       7.421  -1.326  -0.551  1.00  0.00           C  
HETATM   39  O12 UNL     1       7.279  -1.923   0.534  1.00  0.00           O  
HETATM   40  O13 UNL     1       8.696  -0.961  -0.929  1.00  0.00           O  
HETATM   41  C27 UNL     1       9.854  -1.222  -0.175  1.00  0.00           C  
HETATM   42  C28 UNL     1       9.820  -0.594   1.207  1.00  0.00           C  
HETATM   43  C29 UNL     1      10.147  -2.683  -0.038  1.00  0.00           C  
HETATM   44  C30 UNL     1      11.015  -0.565  -0.931  1.00  0.00           C  
HETATM   45  C31 UNL     1       4.549  -2.382  -2.098  1.00  0.00           C  
HETATM   46  C32 UNL     1       3.884  -3.530  -1.805  1.00  0.00           C  
HETATM   47  C33 UNL     1       3.694  -4.186  -3.009  1.00  0.00           C  
HETATM   48  C34 UNL     1       4.262  -3.385  -3.976  1.00  0.00           C  
HETATM   49  O14 UNL     1       4.764  -2.313  -3.388  1.00  0.00           O  
HETATM   50  C35 UNL     1       0.226  -0.533   1.277  1.00  0.00           C  
HETATM   51  C36 UNL     1       0.806  -1.851   1.607  1.00  0.00           C  
HETATM   52  C37 UNL     1      -0.507   0.134   2.170  1.00  0.00           C  
HETATM   53  C38 UNL     1      -1.173  -0.895   2.962  1.00  0.00           C  
HETATM   54  O15 UNL     1      -1.516  -0.386   4.233  1.00  0.00           O  
HETATM   55  C39 UNL     1      -2.423  -1.233   2.170  1.00  0.00           C  
HETATM   56  O16 UNL     1      -2.417  -2.443   2.026  1.00  0.00           O  
HETATM   57  C40 UNL     1      -3.581  -0.504   1.561  1.00  0.00           C  
HETATM   58  C41 UNL     1      -4.263   0.197   2.713  1.00  0.00           C  
HETATM   59  C42 UNL     1      -0.466   1.618   2.059  1.00  0.00           C  
HETATM   60  C43 UNL     1       0.964   2.060   2.068  1.00  0.00           C  
HETATM   61  C44 UNL     1      -1.157   2.354   3.151  1.00  0.00           C  
HETATM   62  H1  UNL     1      -3.704  -6.805  -1.234  1.00  0.00           H  
HETATM   63  H2  UNL     1      -4.772  -6.326   0.128  1.00  0.00           H  
HETATM   64  H3  UNL     1      -2.966  -6.492   0.385  1.00  0.00           H  
HETATM   65  H4  UNL     1      -2.596  -4.488  -1.016  1.00  0.00           H  
HETATM   66  H5  UNL     1      -4.282  -4.603  -1.634  1.00  0.00           H  
HETATM   67  H6  UNL     1      -4.832  -2.149   2.115  1.00  0.00           H  
HETATM   68  H7  UNL     1      -6.193  -0.139   1.302  1.00  0.00           H  
HETATM   69  H8  UNL     1      -6.554  -1.723   0.530  1.00  0.00           H  
HETATM   70  H9  UNL     1      -5.300  -1.353  -1.365  1.00  0.00           H  
HETATM   71  H10 UNL     1      -5.754   1.643   0.445  1.00  0.00           H  
HETATM   72  H11 UNL     1      -5.396   2.318  -1.210  1.00  0.00           H  
HETATM   73  H12 UNL     1      -3.590   1.082  -5.256  1.00  0.00           H  
HETATM   74  H13 UNL     1      -2.460   0.133  -4.284  1.00  0.00           H  
HETATM   75  H14 UNL     1      -2.445   1.973  -4.247  1.00  0.00           H  
HETATM   76  H15 UNL     1      -2.326  -0.185  -0.035  1.00  0.00           H  
HETATM   77  H16 UNL     1      -2.862   1.899   1.828  1.00  0.00           H  
HETATM   78  H17 UNL     1      -3.899   4.180  -1.869  1.00  0.00           H  
HETATM   79  H18 UNL     1      -4.923   6.079  -3.168  1.00  0.00           H  
HETATM   80  H19 UNL     1      -6.141   7.863  -1.993  1.00  0.00           H  
HETATM   81  H20 UNL     1      -6.343   7.759   0.476  1.00  0.00           H  
HETATM   82  H21 UNL     1      -5.309   5.854   1.718  1.00  0.00           H  
HETATM   83  H22 UNL     1      -0.307   3.684   1.145  1.00  0.00           H  
HETATM   84  H23 UNL     1       0.346   1.982  -0.861  1.00  0.00           H  
HETATM   85  H24 UNL     1      -0.990   0.965  -1.298  1.00  0.00           H  
HETATM   86  H25 UNL     1       0.245  -0.822  -0.785  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.258   0.246  -2.282  1.00  0.00           H  
HETATM   88  H27 UNL     1       4.508   0.587   0.541  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.953  -1.773  -0.085  1.00  0.00           H  
HETATM   90  H29 UNL     1       6.494  -0.507  -2.315  1.00  0.00           H  
HETATM   91  H30 UNL     1       9.240   0.334   1.246  1.00  0.00           H  
HETATM   92  H31 UNL     1       9.468  -1.354   1.962  1.00  0.00           H  
HETATM   93  H32 UNL     1      10.890  -0.388   1.494  1.00  0.00           H  
HETATM   94  H33 UNL     1       9.247  -3.323  -0.140  1.00  0.00           H  
HETATM   95  H34 UNL     1      10.859  -3.029  -0.812  1.00  0.00           H  
HETATM   96  H35 UNL     1      10.612  -2.937   0.938  1.00  0.00           H  
HETATM   97  H36 UNL     1      10.734  -0.356  -1.991  1.00  0.00           H  
HETATM   98  H37 UNL     1      11.230   0.421  -0.466  1.00  0.00           H  
HETATM   99  H38 UNL     1      11.891  -1.209  -0.864  1.00  0.00           H  
HETATM  100  H39 UNL     1       3.546  -3.909  -0.838  1.00  0.00           H  
HETATM  101  H40 UNL     1       3.197  -5.141  -3.168  1.00  0.00           H  
HETATM  102  H41 UNL     1       4.269  -3.634  -5.018  1.00  0.00           H  
HETATM  103  H42 UNL     1       1.707  -1.985   0.926  1.00  0.00           H  
HETATM  104  H43 UNL     1       0.200  -2.721   1.378  1.00  0.00           H  
HETATM  105  H44 UNL     1       1.316  -1.870   2.610  1.00  0.00           H  
HETATM  106  H45 UNL     1      -0.595  -1.777   3.189  1.00  0.00           H  
HETATM  107  H46 UNL     1      -0.698  -0.409   4.765  1.00  0.00           H  
HETATM  108  H47 UNL     1      -5.169  -0.398   3.041  1.00  0.00           H  
HETATM  109  H48 UNL     1      -4.650   1.186   2.508  1.00  0.00           H  
HETATM  110  H49 UNL     1      -3.659   0.241   3.637  1.00  0.00           H  
HETATM  111  H50 UNL     1       1.339   2.538   1.170  1.00  0.00           H  
HETATM  112  H51 UNL     1       1.191   2.795   2.900  1.00  0.00           H  
HETATM  113  H52 UNL     1       1.663   1.204   2.321  1.00  0.00           H  
HETATM  114  H53 UNL     1      -1.460   3.362   2.770  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.944   1.841   3.689  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.405   2.626   3.961  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   57   67
CONECT    7    8   68   69
CONECT    8    9   11   70
CONECT    9   10
CONECT   10   11   71   72
CONECT   11   12   16
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   73   74   75
CONECT   16   17   57   76
CONECT   17   18   27   77
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   26
CONECT   22   23   78
CONECT   23   24   24   79
CONECT   24   25   80
CONECT   25   26   26   81
CONECT   26   82
CONECT   27   28   29   59
CONECT   28   83
CONECT   29   30   84   85
CONECT   30   31   50   86
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   36   87
CONECT   35   88
CONECT   36   37   45   89
CONECT   37   38   90
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   42   43   44
CONECT   42   91   92   93
CONECT   43   94   95   96
CONECT   44   97   98   99
CONECT   45   46   46   49
CONECT   46   47  100
CONECT   47   48   48  101
CONECT   48   49  102
CONECT   50   51   52   52
CONECT   51  103  104  105
CONECT   52   53   59
CONECT   53   54   55  106
CONECT   54  107
CONECT   55   56   56   57
CONECT   57   58
CONECT   58  108  109  110
CONECT   59   60   61
CONECT   60  111  112  113
CONECT   61  114  115  116
END

HMDB0254719
     RDKit          3D
Milataxel
116121  0  0  0  0  0  0  0  0999 V2000
   -3.7573   -6.1819   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -4.7370   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -3.8486    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -4.3768    1.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -2.4782    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -1.6057    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -0.9140    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.4687   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848    0.5046   -1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    1.4271   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    0.4866   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.6152   -1.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.9971   -3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    1.0464   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    1.3051   -3.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    0.3905    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    1.7223    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    2.8296    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    3.8324    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    3.7547    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    4.9112   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    4.9955   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    6.0367   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    7.0359   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044    6.9750   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    5.9170    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.8973    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    3.2849    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.2427   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.0487   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.2780   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.4200   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -1.3504   -1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.1263   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.8895   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.3482   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -1.0036   -1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -1.3258   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795   -1.9228    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -0.9612   -0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541   -1.2221   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201   -0.5940    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471   -2.6835   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0147   -0.5652   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -2.3823   -2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -3.5304   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -4.1855   -3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -3.3845   -3.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -2.3129   -3.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.5334    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.8514    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    0.1337    2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.8947    2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -0.3858    4.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -1.2332    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -2.4426    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -0.5043    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.1973    2.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.6175    2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    2.0596    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    2.3543    3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -6.8051   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -6.3259    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -6.4915    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -4.4878   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -4.6035   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   -2.1489    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -0.1386    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536   -1.7234    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -1.3534   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    1.6428    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    2.3183   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.0821   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.1328   -4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.9730   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.1848   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.8988    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    4.1804   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    6.0790   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    7.8627   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    7.7591    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    5.8541    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    3.6837    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.9820   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.9646   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -0.8218   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    0.2463   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    0.5870    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -1.7733   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.5075   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    0.3335    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -1.3543    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.3885    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2468   -3.3225   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594   -3.0292   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -2.9371    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -0.3557   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    0.4213   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8912   -1.2089   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -3.9086   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -5.1412   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6341   -5.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.9850    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -2.7208    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.8700    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -1.7773    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.4093    4.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.3984    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497    1.1858    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.2412    3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    2.5378    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.7951    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.2039    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    3.3621    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    1.8414    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    2.6261    3.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,20-Epoxy-1,2,4,7,10,13-hexahydroxytax-11-en-9-one 4-aceetate 2-benzoate 7-propionate 13-ester with N-tert-butoxycarbonyl-3-(2-furyl)isoserine	HMDB
MAC-321	HMDB
TL139 CPD	HMDB
5beta,20-Epoxy-1,2alpha-,4-,7beta-,10beta-, 13alpha-hexahydroxytax-11-en-9-one 4-acetate 2-benzoate 7-propionate 13-ester,(2R,3S)-N-tertbutoxycarbonyl-3-(2-furyl)isoserine	HMDB
MAC 321	HMDB

Chemical Formula

C₄₄H₅₅NO₁₆

Average Molecular Weight

853.915

Monoisotopic Molecular Weight

853.352084695

IUPAC Name

4-(acetyloxy)-15-[(3-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)-2-hydroxypropanoyl)oxy]-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

4-(acetyloxy)-15-({3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)-2-hydroxypropanoyl}oxy)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)C3=CC=CC=C3)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C4=CC=CO4)C(C)=C(C(O)C(=O)C12C)C3(C)C

InChI Identifier

InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,26-28,31-34,36,48-49,54H,10,19-21H2,1-9H3,(H,45,53)

InChI Key

XIVMHSNIQAICTR-UHFFFAOYSA-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
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary alcohol
Furan
Secondary alcohol
Oxetane
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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 (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254719)

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
logP	2.99	ALOGPS
logP	3.12	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	243.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	210.07 m³·mol⁻¹	ChemAxon
Polarizability	86.89 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]-	307.676	30932474
DeepCCS	[M+Na]+	281.808	30932474
AllCCS	[M+H]+	278.5	32859911
AllCCS	[M+H-H2O]+	278.5	32859911
AllCCS	[M+NH4]+	278.4	32859911
AllCCS	[M+Na]+	278.4	32859911
AllCCS	[M-H]-	259.0	32859911
AllCCS	[M+Na-2H]-	264.0	32859911
AllCCS	[M+HCOO]-	269.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.3596 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3843.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	134.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	232.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	139.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	123.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	970.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	911.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1369.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	706.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2367.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	545.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	108.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	51.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Milataxel	CCC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)C3=CC=CC=C3)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C4=CC=CO4)C(C)=C(C(O)C(=O)C12C)C3(C)C	5294.9	Standard polar	33892256
Milataxel	CCC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)C3=CC=CC=C3)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C4=CC=CO4)C(C)=C(C(O)C(=O)C12C)C3(C)C	4325.2	Standard non polar	33892256
Milataxel	CCC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)C3=CC=CC=C3)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C4=CC=CO4)C(C)=C(C(O)C(=O)C12C)C3(C)C	5218.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milataxel 10V, Positive-QTOF	splash10-0ul0-2580090680-a3c425410392d0621f7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milataxel 20V, Positive-QTOF	splash10-07ji-2692010810-25b42bd1b3a8eca3a9a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milataxel 40V, Positive-QTOF	splash10-052k-7504902510-34a864003bb064602201	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milataxel 10V, Negative-QTOF	splash10-0uk9-8710050190-9b1a4e04ee0fb332053f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milataxel 20V, Negative-QTOF	splash10-0006-9600011000-fe4949eb262ee8ecd1cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milataxel 40V, Negative-QTOF	splash10-004m-9201000010-b413f22ead5a30d30adb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

16174369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Milataxel

METLIN ID

Not Available

PubChem Compound

23144079

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Milataxel (HMDB0254719)

MOL for HMDB0254719 (Milataxel)

3D MOL for HMDB0254719 (Milataxel)

3D SDF for HMDB0254719 (Milataxel)

3D-SDF for HMDB0254719 (Milataxel)

PDB for HMDB0254719 (Milataxel)

3D PDB for HMDB0254719 (Milataxel)

SMILES for HMDB0254719 (Milataxel)

INCHI for HMDB0254719 (Milataxel)

Structure for HMDB0254719 (Milataxel)

3D Structure for HMDB0254719 (Milataxel)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra