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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:36:26 UTC

Update Date

2021-09-26 23:03:10 UTC

HMDB ID

HMDB0251273

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Digimed

Description

4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review very few articles have been published on 4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Digimed is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Digimed 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


  Mrv1533004161501552D          

 54 61  0  0  0  0            999 V2000
    3.5693    7.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    6.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    6.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    4.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    5.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  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
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 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
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 28 48  1  0  0  0  0
 23 48  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
 17 50  1  0  0  0  0
 50 51  1  0  0  0  0
 15 52  1  0  0  0  0
 52 53  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0251273
     RDKit          3D
Digimed
118125  0  0  0  0  0  0  0  0999 V2000
   10.9555   -1.6477   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -0.4247   -1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118    0.5205   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228    0.1183   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    0.8798    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770    0.0530   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685    0.5924   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    1.4767   -2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.3203   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.5989    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.0533   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.6034    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.4924    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.2716    2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.3946    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -0.5481   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.0906   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.2496   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.0194   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.9805   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.3867   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -1.3024   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.9390    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.1992    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.4865    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191    0.1016    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -0.3710   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.5841   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9242    0.2425   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673    0.3374   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    1.7877   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8756   -0.5421   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9258   -0.2678    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2295   -1.0521    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3156   -0.4689    2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8367   -0.9747    3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6777    0.7101    1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8973    0.8480    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -1.9285   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431   -1.7090    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8734   -0.2322    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4021    0.3490    1.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.0673    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.4281   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    1.3039   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    2.3164    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -0.4256    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   -0.0878    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    1.0968    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    0.4877    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5222    0.5093    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4494    0.3710    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5764   -0.7482   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8482   -0.8723   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013   -1.7842   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -1.6836   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -2.5506   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865   -0.0447   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504   -0.9616   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013   -0.9714   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -0.2270   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    1.8731   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.3121   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.4971   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.2975    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    1.3460    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.0646    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.7262    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -2.1610    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.9041   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -1.1681   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.8568   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    1.3049   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    1.8872   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.2963   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    1.6939   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.7211   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -2.1779   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -0.7292   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -1.9727    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.5883    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    0.9075    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -1.5723    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.0621    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078    1.2080    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437   -1.3771   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145    0.3806   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.6391   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -0.7110   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3906    1.0378   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2642    1.9907    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641    2.2655   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5608    2.2750   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738   -0.5597   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7533   -2.0038    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5757    0.6009   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4760    1.8405    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410   -2.2637   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268   -2.6491    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3601   -2.0046    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2654   -2.3276    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657    1.1453    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.1312    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -0.7765    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.9206   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.9726    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    3.2393    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    2.6664   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -0.9861    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    1.3202    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394    0.8996    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    2.0017    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    1.5113    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981   -0.2228    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5770    1.4026   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6410   -0.5851    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314   -1.6348    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3866   -1.3870   -0.4008 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
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 51115  1  0
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 54118  1  0
M  END


  Mrv1533004161501552D          

 54 61  0  0  0  0            999 V2000
    3.5693    7.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    6.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    6.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    4.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    5.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 28 48  1  0  0  0  0
 23 48  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
 17 50  1  0  0  0  0
 50 51  1  0  0  0  0
 15 52  1  0  0  0  0
 52 53  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251273

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3

> <INCHI_KEY>
WDJUZGPOPHTGOT-UHFFFAOYSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.95

> <EXACT_MASS>
764.434692121

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.36167647398219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.597491739000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.03063451959638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067617585

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422182727916835

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
191.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digitoxin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251273
     RDKit          3D
Digimed
118125  0  0  0  0  0  0  0  0999 V2000
   10.9555   -1.6477   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -0.4247   -1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118    0.5205   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228    0.1183   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    0.8798    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770    0.0530   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685    0.5924   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    1.4767   -2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.3203   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.5989    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.0533   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.6034    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.4924    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.2716    2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.3946    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -0.5481   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.0906   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.2496   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.0194   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.9805   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.3867   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -1.3024   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.9390    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.1992    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.4865    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191    0.1016    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -0.3710   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.5841   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9242    0.2425   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673    0.3374   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    1.7877   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8756   -0.5421   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9258   -0.2678    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2295   -1.0521    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3156   -0.4689    2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6777    0.7101    1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2655   -1.9285   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431   -1.7090    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8734   -0.2322    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4021    0.3490    1.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.0673    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.4281   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    1.3039   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    2.3164    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -0.4256    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   -0.0878    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    1.0968    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    0.4877    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5222    0.5093    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4494    0.3710    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5764   -0.7482   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8482   -0.8723   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013   -1.7842   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -1.6836   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -2.5506   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865   -0.0447   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504   -0.9616   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013   -0.9714   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -0.2270   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    1.8731   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.3121   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.4971   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.2975    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    1.3460    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.0646    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.7262    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -2.1610    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.9041   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -1.1681   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.8568   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    1.3049   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    1.8872   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.2963   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    1.6939   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.7211   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -2.1779   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -0.7292   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -1.9727    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.5883    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    0.9075    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -1.5723    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.0621    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078    1.2080    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437   -1.3771   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145    0.3806   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.6391   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -0.7110   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3906    1.0378   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2642    1.9907    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641    2.2655   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5608    2.2750   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738   -0.5597   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7533   -2.0038    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5757    0.6009   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4760    1.8405    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410   -2.2637   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268   -2.6491    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3601   -2.0046    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2654   -2.3276    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657    1.1453    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.1312    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -0.7765    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.9206   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.9726    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    3.2393    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    2.6664   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -0.9861    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    1.3202    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394    0.8996    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    2.0017    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    1.5113    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981   -0.2228    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5770    1.4026   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6410   -0.5851    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314   -1.6348    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3866   -1.3870   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.663  13.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.655  12.450   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.171  12.721   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.164  11.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.641  10.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.125   9.824   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.602   8.376   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.132  11.002   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.616  10.731   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.634   8.918   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   53                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   50                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   40                                             
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   31   35   41                                             
CONECT   41   40                                                            
CONECT   42   37   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   42                                                       
CONECT   48   28   23                                                       
CONECT   49   21   50                                                       
CONECT   50   49   17   51                                                  
CONECT   51   50                                                            
CONECT   52   15   53                                                       
CONECT   53   52   11   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

COMPND    HMDB0251273
HETATM    1  C1  UNL     1      10.955  -1.648  -2.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.627  -0.425  -1.708  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.712   0.520  -1.314  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.123   0.118  -0.006  1.00  0.00           C  
HETATM    5  O2  UNL     1       8.979   0.880   0.031  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.877   0.053  -0.215  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.968   0.592  -1.245  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.708   1.477  -2.071  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.768   1.320  -0.713  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.103   0.599   0.429  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.917   0.053  -0.043  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.808   0.603   0.604  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.045  -0.492   1.263  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.848  -1.272   2.093  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.370  -1.395   0.237  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.610  -0.548  -0.774  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.383   0.091  -0.041  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.627  -0.250  -0.603  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.314   1.019  -0.947  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.796   0.980  -1.043  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.380  -0.387  -0.756  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.002  -1.302  -1.910  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.793  -0.939   0.502  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.284  -0.199   1.745  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.771  -0.487   1.855  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.419   0.102   0.642  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.868  -0.371  -0.667  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.474   0.584  -1.716  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.924   0.242  -1.801  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.667   0.337  -0.477  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.902   1.788  -0.198  1.00  0.00           C  
HETATM   32  C26 UNL     1      -9.876  -0.542  -0.515  1.00  0.00           C  
HETATM   33  C27 UNL     1     -10.926  -0.268   0.466  1.00  0.00           C  
HETATM   34  C28 UNL     1     -11.229  -1.052   1.515  1.00  0.00           C  
HETATM   35  C29 UNL     1     -12.316  -0.469   2.261  1.00  0.00           C  
HETATM   36  O7  UNL     1     -12.837  -0.975   3.315  1.00  0.00           O  
HETATM   37  O8  UNL     1     -12.678   0.710   1.637  1.00  0.00           O  
HETATM   38  C30 UNL     1     -11.897   0.848   0.447  1.00  0.00           C  
HETATM   39  C31 UNL     1      -9.266  -1.928  -0.220  1.00  0.00           C  
HETATM   40  C32 UNL     1      -8.143  -1.709   0.742  1.00  0.00           C  
HETATM   41  C33 UNL     1      -7.873  -0.232   0.683  1.00  0.00           C  
HETATM   42  O9  UNL     1      -8.402   0.349   1.856  1.00  0.00           O  
HETATM   43  C34 UNL     1      -2.314  -1.067   0.479  1.00  0.00           C  
HETATM   44  O10 UNL     1       1.403   0.428  -1.336  1.00  0.00           O  
HETATM   45  C35 UNL     1       1.985   1.304  -0.465  1.00  0.00           C  
HETATM   46  C36 UNL     1       1.043   2.316   0.149  1.00  0.00           C  
HETATM   47  O11 UNL     1       5.883  -0.426   0.926  1.00  0.00           O  
HETATM   48  C37 UNL     1       7.186  -0.088   1.131  1.00  0.00           C  
HETATM   49  C38 UNL     1       7.383   1.097   2.025  1.00  0.00           C  
HETATM   50  C39 UNL     1      11.130   0.488   0.992  1.00  0.00           C  
HETATM   51  C40 UNL     1      12.522   0.509   0.340  1.00  0.00           C  
HETATM   52  O12 UNL     1      13.449   0.371   1.341  1.00  0.00           O  
HETATM   53  C41 UNL     1      12.576  -0.748  -0.544  1.00  0.00           C  
HETATM   54  O13 UNL     1      13.848  -0.872  -1.060  1.00  0.00           O  
HETATM   55  H1  UNL     1       9.901  -1.784  -1.974  1.00  0.00           H  
HETATM   56  H2  UNL     1      10.940  -1.684  -3.386  1.00  0.00           H  
HETATM   57  H3  UNL     1      11.510  -2.551  -1.898  1.00  0.00           H  
HETATM   58  H4  UNL     1      12.287  -0.045  -2.530  1.00  0.00           H  
HETATM   59  H5  UNL     1       9.950  -0.962  -0.250  1.00  0.00           H  
HETATM   60  H6  UNL     1       8.201  -0.971  -0.474  1.00  0.00           H  
HETATM   61  H7  UNL     1       6.657  -0.227  -1.924  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.044   1.873  -2.691  1.00  0.00           H  
HETATM   63  H9  UNL     1       6.094   2.312  -0.346  1.00  0.00           H  
HETATM   64  H10 UNL     1       5.061   1.497  -1.540  1.00  0.00           H  
HETATM   65  H11 UNL     1       4.861   1.298   1.245  1.00  0.00           H  
HETATM   66  H12 UNL     1       3.121   1.346   1.353  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.234  -0.065   1.894  1.00  0.00           H  
HETATM   68  H14 UNL     1       3.562  -1.726   1.573  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.752  -2.161   0.710  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.179  -1.904  -0.313  1.00  0.00           H  
HETATM   71  H17 UNL     1       0.215  -1.168  -1.601  1.00  0.00           H  
HETATM   72  H18 UNL     1      -1.430  -0.857  -1.495  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.945   1.305  -1.986  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.944   1.887  -0.320  1.00  0.00           H  
HETATM   75  H21 UNL     1      -4.187   1.296  -2.040  1.00  0.00           H  
HETATM   76  H22 UNL     1      -4.276   1.694  -0.312  1.00  0.00           H  
HETATM   77  H23 UNL     1      -4.914  -1.721  -2.430  1.00  0.00           H  
HETATM   78  H24 UNL     1      -3.426  -2.178  -1.575  1.00  0.00           H  
HETATM   79  H25 UNL     1      -3.460  -0.729  -2.708  1.00  0.00           H  
HETATM   80  H26 UNL     1      -4.217  -1.973   0.623  1.00  0.00           H  
HETATM   81  H27 UNL     1      -3.708  -0.588   2.594  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.190   0.908   1.620  1.00  0.00           H  
HETATM   83  H29 UNL     1      -5.987  -1.572   1.944  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.164   0.062   2.742  1.00  0.00           H  
HETATM   85  H31 UNL     1      -6.308   1.208   0.699  1.00  0.00           H  
HETATM   86  H32 UNL     1      -6.244  -1.377  -0.975  1.00  0.00           H  
HETATM   87  H33 UNL     1      -6.014   0.381  -2.688  1.00  0.00           H  
HETATM   88  H34 UNL     1      -6.292   1.639  -1.415  1.00  0.00           H  
HETATM   89  H35 UNL     1      -8.067  -0.711  -2.314  1.00  0.00           H  
HETATM   90  H36 UNL     1      -8.391   1.038  -2.459  1.00  0.00           H  
HETATM   91  H37 UNL     1      -9.264   1.991   0.838  1.00  0.00           H  
HETATM   92  H38 UNL     1      -7.864   2.265  -0.297  1.00  0.00           H  
HETATM   93  H39 UNL     1      -9.561   2.275  -0.907  1.00  0.00           H  
HETATM   94  H40 UNL     1     -10.274  -0.560  -1.560  1.00  0.00           H  
HETATM   95  H41 UNL     1     -10.753  -2.004   1.808  1.00  0.00           H  
HETATM   96  H42 UNL     1     -12.576   0.601  -0.441  1.00  0.00           H  
HETATM   97  H43 UNL     1     -11.476   1.841   0.349  1.00  0.00           H  
HETATM   98  H44 UNL     1      -8.841  -2.264  -1.212  1.00  0.00           H  
HETATM   99  H45 UNL     1     -10.027  -2.649   0.068  1.00  0.00           H  
HETATM  100  H46 UNL     1      -8.360  -2.005   1.791  1.00  0.00           H  
HETATM  101  H47 UNL     1      -7.265  -2.328   0.444  1.00  0.00           H  
HETATM  102  H48 UNL     1      -7.866   1.145   2.039  1.00  0.00           H  
HETATM  103  H49 UNL     1      -1.962  -2.131   0.324  1.00  0.00           H  
HETATM  104  H50 UNL     1      -1.933  -0.777   1.502  1.00  0.00           H  
HETATM  105  H51 UNL     1       2.717   1.921  -1.076  1.00  0.00           H  
HETATM  106  H52 UNL     1       0.563   1.973   1.087  1.00  0.00           H  
HETATM  107  H53 UNL     1       1.623   3.239   0.457  1.00  0.00           H  
HETATM  108  H54 UNL     1       0.322   2.666  -0.614  1.00  0.00           H  
HETATM  109  H55 UNL     1       7.667  -0.986   1.631  1.00  0.00           H  
HETATM  110  H56 UNL     1       6.488   1.320   2.653  1.00  0.00           H  
HETATM  111  H57 UNL     1       8.239   0.900   2.711  1.00  0.00           H  
HETATM  112  H58 UNL     1       7.659   2.002   1.458  1.00  0.00           H  
HETATM  113  H59 UNL     1      10.932   1.511   1.386  1.00  0.00           H  
HETATM  114  H60 UNL     1      11.098  -0.223   1.860  1.00  0.00           H  
HETATM  115  H61 UNL     1      12.577   1.403  -0.273  1.00  0.00           H  
HETATM  116  H62 UNL     1      13.641  -0.585   1.477  1.00  0.00           H  
HETATM  117  H63 UNL     1      12.231  -1.635   0.007  1.00  0.00           H  
HETATM  118  H64 UNL     1      14.387  -1.387  -0.401  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   50   59
CONECT    5    6
CONECT    6    7   48   60
CONECT    7    8    9   61
CONECT    8   62
CONECT    9   10   63   64
CONECT   10   11   47   65
CONECT   11   12
CONECT   12   13   45   66
CONECT   13   14   15   67
CONECT   14   68
CONECT   15   16   69   70
CONECT   16   17   44   71
CONECT   17   18
CONECT   18   19   43   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   23   27
CONECT   22   77   78   79
CONECT   23   24   43   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   41   85
CONECT   27   28   86
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   32   41
CONECT   31   91   92   93
CONECT   32   33   39   94
CONECT   33   34   34   38
CONECT   34   35   95
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   96   97
CONECT   39   40   98   99
CONECT   40   41  100  101
CONECT   41   42
CONECT   42  102
CONECT   43  103  104
CONECT   44   45
CONECT   45   46  105
CONECT   46  106  107  108
CONECT   47   48
CONECT   48   49  109
CONECT   49  110  111  112
CONECT   50   51  113  114
CONECT   51   52   53  115
CONECT   52  116
CONECT   53   54  117
CONECT   54  118
END

HMDB0251273
     RDKit          3D
Digimed
118125  0  0  0  0  0  0  0  0999 V2000
   10.9555   -1.6477   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -0.4247   -1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118    0.5205   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228    0.1183   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    0.8798    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770    0.0530   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685    0.5924   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    1.4767   -2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.3203   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.5989    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.0533   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.6034    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.4924    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.2716    2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.3946    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -0.5481   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.0906   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.2496   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.0194   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.9805   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.3867   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -1.3024   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.9390    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.1992    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.4865    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191    0.1016    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -0.3710   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.5841   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9242    0.2425   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673    0.3374   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    1.7877   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8756   -0.5421   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9258   -0.2678    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2295   -1.0521    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3156   -0.4689    2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8367   -0.9747    3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6777    0.7101    1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8973    0.8480    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -1.9285   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431   -1.7090    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8734   -0.2322    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4021    0.3490    1.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.0673    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.4281   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    1.3039   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    2.3164    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -0.4256    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   -0.0878    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    1.0968    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    0.4877    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5222    0.5093    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4494    0.3710    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5764   -0.7482   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8482   -0.8723   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013   -1.7842   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -1.6836   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -2.5506   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865   -0.0447   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504   -0.9616   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013   -0.9714   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -0.2270   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    1.8731   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.3121   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.4971   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.2975    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    1.3460    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.0646    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.7262    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -2.1610    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.9041   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -1.1681   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.8568   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    1.3049   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    1.8872   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.2963   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    1.6939   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.7211   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -2.1779   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -0.7292   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -1.9727    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.5883    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    0.9075    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -1.5723    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.0621    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078    1.2080    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437   -1.3771   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145    0.3806   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.6391   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -0.7110   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9620   -2.1312    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -0.7765    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.9206   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.9726    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    3.2393    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    2.6664   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -0.9861    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    1.3202    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394    0.8996    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    2.0017    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    1.5113    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981   -0.2228    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5770    1.4026   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6410   -0.5851    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314   -1.6348    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3866   -1.3870   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AWD.pharma brand OF digitoxin	MeSH
Acedoxin	MeSH
Acetyldigitoxin	MeSH
Acetyldigitoxins	MeSH
Adicin	MeSH
Chauvin brand OF digitoxin	MeSH
Coramedan	MeSH
Desglucolanatosides a	MeSH
Digimed	MeSH
Digimerck	MeSH
Digitaline nativelle	MeSH
Digitoxin	MeSH
Digitoxin awd	MeSH
Digitoxin bürger	MeSH
Digitoxin didier	MeSH
Digitoxin monoacetate	MeSH
Digitoxin-philo	MeSH
Digophton	MeSH
Hormosan brand OF digitoxin	MeSH
Medice brand OF digitoxin	MeSH
Merck brand OF digitoxin	MeSH
Monoacetate, digitoxin	MeSH
Philopharm brand OF digitoxin	MeSH
Proctor and gamble brand OF digitoxin	MeSH
Ysatfabrik brand OF digitoxin	MeSH
alpha Acetyldigitoxin	MeSH
alpha-Acetyldigitoxin	MeSH
Corax brand OF digitoxin	MeSH
AWD, digitoxin	MeSH
Bürger, digitoxin	MeSH
Didier, digitoxin	MeSH
Digitoxin philo	MeSH
Nativelle, digitaline	MeSH

Chemical Formula

C₄₁H₆₄O₁₃

Average Molecular Weight

764.95

Monoisotopic Molecular Weight

764.434692121

IUPAC Name

Traditional Name

digitoxin

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

InChI Identifier

InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3

InChI Key

WDJUZGPOPHTGOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Oligosaccharide
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.33	ALOGPS
logP	3.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	191.72 m³·mol⁻¹	ChemAxon
Polarizability	85.36 Å³	ChemAxon
Number of Rings	8	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+H]+	264.566	30932474
DeepCCS	[M-H]-	262.391	30932474
DeepCCS	[M-2H]-	295.632	30932474
DeepCCS	[M+Na]+	270.306	30932474
AllCCS	[M+H]+	267.3	32859911
AllCCS	[M+H-H2O]+	267.4	32859911
AllCCS	[M+NH4]+	267.2	32859911
AllCCS	[M+Na]+	267.2	32859911
AllCCS	[M-H]-	233.8	32859911
AllCCS	[M+Na-2H]-	239.0	32859911
AllCCS	[M+HCOO]-	244.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Digimed	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	4260.6	Standard polar	33892256
Digimed	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	4980.0	Standard non polar	33892256
Digimed	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	6125.7	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 - Digimed GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digimed GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	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 - Digimed 10V, Positive-QTOF	splash10-014j-0112001900-12d6fb56c1a36b719967	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digimed 20V, Positive-QTOF	splash10-0159-1941001400-b545f498346c7c3fc096	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digimed 40V, Positive-QTOF	splash10-0a4j-5902013200-814d0b0ab2c87e9f4349	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digimed 10V, Negative-QTOF	splash10-03di-0301023900-04d2013ad481f88fe549	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digimed 20V, Negative-QTOF	splash10-01tc-4901011300-6d492632fde975fb4d9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digimed 40V, Negative-QTOF	splash10-06r6-9802013500-29f25b2f99860a196317	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

2953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3061

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 Digimed (HMDB0251273)

MOL for HMDB0251273 (Digimed)

3D MOL for HMDB0251273 (Digimed)

3D SDF for HMDB0251273 (Digimed)

3D-SDF for HMDB0251273 (Digimed)

PDB for HMDB0251273 (Digimed)

3D PDB for HMDB0251273 (Digimed)

SMILES for HMDB0251273 (Digimed)

INCHI for HMDB0251273 (Digimed)

Structure for HMDB0251273 (Digimed)

3D Structure for HMDB0251273 (Digimed)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra