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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:24:11 UTC

Update Date

2021-09-26 23:01:51 UTC

HMDB ID

HMDB0250399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cogoxin

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}-11,16-dihydroxy-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. 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}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cogoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cogoxin 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

  Mrv1533004191517482D          

 55 62  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
    2.6421   -1.5750    0.0000 O   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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 28 49  1  0  0  0  0
 23 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  1  0  0  0  0
 15 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0250399
     RDKit          3D
Cogoxin
119126  0  0  0  0  0  0  0  0999 V2000
   12.6446    1.0334    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1236    0.2482    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029    0.9273    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126    0.3211    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    1.1563   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    0.5476   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.3898   -1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    1.6602   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -0.3945   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    0.2468   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.4539   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.1719    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.2679   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -2.3153   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.7179    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -0.6296    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.8015   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.7927    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -2.0824    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -2.2046   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -1.0149   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -1.4898   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    0.1492   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    1.4401   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.5029   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196    0.6806   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.7145   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354   -1.7531   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747   -1.5046    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -1.4118    1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8204   -0.2043   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0794   -0.2274   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575    0.3307    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6098   -0.1939    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7391   -0.9373    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1005   -1.3448    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0927   -2.0452    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1582   -0.8252    3.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2527   -0.0659    2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    1.8493    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5302    2.0960   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    0.8495    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452    0.9165    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.4103   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.5733   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.7951    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    2.2065    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.4734   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    1.2711    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514    0.4719    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    0.0608   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039    0.7927   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4722    2.1489   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2369    0.1972    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5944   -1.1253    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8025    1.5641    3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    0.3358    3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3936    1.7814    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720   -0.7908    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255   -0.6338    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -0.4721    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.2014   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    1.7892   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -1.4429   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -0.4569   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.4120    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.7058    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -0.8714   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -3.0352   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -2.6976   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -1.8721    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -0.5232    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.6161    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.7896   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -2.5908    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -3.1167   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.5884    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780   -2.5807   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659   -0.8864   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -1.3726   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.1211   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.7834   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    2.2956   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    2.5725   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785    1.3479   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    1.1458    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -1.0026    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -1.7998   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443   -2.7272   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252   -2.3611    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9328   -2.2526    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1988   -0.1556   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7266   -1.1205   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7283    0.6453   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8869    0.2342   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3318   -1.2195    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2405    1.0093    3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2541   -0.4779    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6295    2.3859   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930    2.2686    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229    2.9746    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263    2.2365   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634    1.8192    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.9300    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.1597   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.5514    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    2.5477    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    2.9296    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    2.3748   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    2.2481    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.6176    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7220    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.6735    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817    0.4853   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819   -1.0155   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    0.6632   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6202    2.4390   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1121    0.7683    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1598   -1.1190   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
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 38 39  1  0
 33 40  1  0
 40 41  1  0
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 42 43  1  0
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 10 48  1  0
 48 49  1  0
 49 50  1  0
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 54 55  1  0
 54  2  1  0
 49  6  1  0
 46 12  1  0
 44 18  1  0
 27 21  1  0
 42 31  1  0
 42 26  1  0
 39 34  1  0
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  2 59  1  0
  4 60  1  0
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 10 66  1  0
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 13 68  1  0
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 29 90  1  0
 30 91  1  0
 32 92  1  0
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 33 95  1  0
 35 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
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 44104  1  0
 44105  1  0
 46106  1  0
 47107  1  0
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 47109  1  0
 49110  1  0
 50111  1  0
 50112  1  0
 50113  1  0
 51114  1  0
 51115  1  0
 52116  1  0
 53117  1  0
 54118  1  0
 55119  1  0
M  END

  Mrv1533004191517482D          

 55 62  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
    2.6421   -1.5750    0.0000 O   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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 28 49  1  0  0  0  0
 23 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  1  0  0  0  0
 15 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250399

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3

> <INCHI_KEY>
LTMHDMANZUZIPE-UHFFFAOYSA-N

> <FORMULA>
C41H64O14

> <MOLECULAR_WEIGHT>
780.949

> <EXACT_MASS>
780.429606741

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.12165075463832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.366680672000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98355438761116

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151115824532209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999997

> <JCHEM_REFRACTIVITY>
193.23280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanoxin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250399
     RDKit          3D
Cogoxin
119126  0  0  0  0  0  0  0  0999 V2000
   12.6446    1.0334    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1236    0.2482    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029    0.9273    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126    0.3211    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    1.1563   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    0.5476   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.3898   -1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    1.6602   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -0.3945   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    0.2468   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.4539   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.1719    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.2679   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -2.3153   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.7179    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -0.6296    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.8015   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.7927    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -2.0824    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -2.2046   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -1.0149   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -1.4898   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    0.1492   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    1.4401   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.5029   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196    0.6806   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.7145   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354   -1.7531   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747   -1.5046    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -1.4118    1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8204   -0.2043   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0794   -0.2274   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575    0.3307    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6098   -0.1939    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7391   -0.9373    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1005   -1.3448    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0927   -2.0452    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1582   -0.8252    3.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2527   -0.0659    2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    1.8493    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5302    2.0960   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    0.8495    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452    0.9165    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.4103   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.5733   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.7951    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    2.2065    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.4734   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    1.2711    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514    0.4719    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    0.0608   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039    0.7927   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4722    2.1489   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2369    0.1972    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5944   -1.1253    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8025    1.5641    3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    0.3358    3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3936    1.7814    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720   -0.7908    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255   -0.6338    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -0.4721    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.2014   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    1.7892   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -1.4429   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -0.4569   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.4120    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.7058    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -0.8714   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -3.0352   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -2.6976   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -1.8721    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -0.5232    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.6161    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.7896   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -2.5908    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -3.1167   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.5884    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780   -2.5807   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659   -0.8864   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -1.3726   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.1211   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.7834   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    2.2956   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    2.5725   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785    1.3479   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    1.1458    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -1.0026    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -1.7998   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443   -2.7272   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252   -2.3611    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9328   -2.2526    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1988   -0.1556   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7266   -1.1205   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7283    0.6453   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8869    0.2342   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3318   -1.2195    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2405    1.0093    3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2541   -0.4779    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6295    2.3859   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930    2.2686    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229    2.9746    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263    2.2365   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634    1.8192    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.9300    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.1597   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.5514    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    2.5477    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    2.9296    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    2.3748   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    2.2481    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.6176    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7220    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.6735    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817    0.4853   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819   -1.0155   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    0.6632   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6202    2.4390   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1121    0.7683    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1598   -1.1190   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-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  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   55  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   54                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   53                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   49                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29   49                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   31   36   42                                             
CONECT   42   41                                                            
CONECT   43   38   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   43                                                       
CONECT   49   28   23                                                       
CONECT   50   21   51                                                       
CONECT   51   50   17   52                                                  
CONECT   52   51                                                            
CONECT   53   15   54                                                       
CONECT   54   53   11   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

COMPND    HMDB0250399
HETATM    1  C1  UNL     1      12.645   1.033   2.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.124   0.248   1.712  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.003   0.927   1.258  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.413   0.321   0.153  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.382   1.156  -0.308  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.149   0.548  -0.250  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.496   0.390  -1.623  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.222   1.660  -2.126  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.216  -0.395  -1.452  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.380   0.247  -0.397  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.063   0.454  -0.802  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.196  -0.172   0.045  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.475  -1.268  -0.784  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.369  -2.315  -0.923  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.357  -1.718   0.123  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.334  -0.630   0.238  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.756  -0.801  -0.577  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.996  -0.793   0.072  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.705  -2.082   0.036  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.035  -2.205  -0.557  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.713  -1.015  -1.141  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.176  -1.490  -2.537  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.824   0.149  -1.382  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.492   1.440  -1.699  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.954   1.503  -1.474  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.420   0.681  -0.310  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.970  -0.715  -0.372  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.035  -1.753  -0.716  1.00  0.00           C  
HETATM   29  C23 UNL     1      -8.275  -1.505   0.178  1.00  0.00           C  
HETATM   30  O7  UNL     1      -7.731  -1.412   1.443  1.00  0.00           O  
HETATM   31  C24 UNL     1      -8.820  -0.204  -0.273  1.00  0.00           C  
HETATM   32  C25 UNL     1      -9.079  -0.227  -1.791  1.00  0.00           C  
HETATM   33  C26 UNL     1     -10.058   0.331   0.333  1.00  0.00           C  
HETATM   34  C27 UNL     1     -10.610  -0.194   1.573  1.00  0.00           C  
HETATM   35  C28 UNL     1     -11.739  -0.937   1.561  1.00  0.00           C  
HETATM   36  C29 UNL     1     -12.100  -1.345   2.905  1.00  0.00           C  
HETATM   37  O8  UNL     1     -13.093  -2.045   3.259  1.00  0.00           O  
HETATM   38  O9  UNL     1     -11.158  -0.825   3.729  1.00  0.00           O  
HETATM   39  C30 UNL     1     -10.253  -0.066   2.981  1.00  0.00           C  
HETATM   40  C31 UNL     1      -9.883   1.849   0.350  1.00  0.00           C  
HETATM   41  C32 UNL     1      -8.530   2.096  -0.347  1.00  0.00           C  
HETATM   42  C33 UNL     1      -7.810   0.849   0.086  1.00  0.00           C  
HETATM   43  O10 UNL     1      -7.845   0.917   1.504  1.00  0.00           O  
HETATM   44  C34 UNL     1      -2.804   0.410  -0.308  1.00  0.00           C  
HETATM   45  O11 UNL     1       0.931   0.573  -0.130  1.00  0.00           O  
HETATM   46  C35 UNL     1       2.138   0.795   0.554  1.00  0.00           C  
HETATM   47  C36 UNL     1       2.601   2.206   0.450  1.00  0.00           C  
HETATM   48  O12 UNL     1       5.956   1.473  -0.040  1.00  0.00           O  
HETATM   49  C37 UNL     1       7.158   1.271   0.654  1.00  0.00           C  
HETATM   50  C38 UNL     1       6.851   0.472   1.884  1.00  0.00           C  
HETATM   51  C39 UNL     1      11.421   0.061  -0.941  1.00  0.00           C  
HETATM   52  C40 UNL     1      12.704   0.793  -0.591  1.00  0.00           C  
HETATM   53  O13 UNL     1      12.472   2.149  -0.449  1.00  0.00           O  
HETATM   54  C41 UNL     1      13.237   0.197   0.694  1.00  0.00           C  
HETATM   55  O14 UNL     1      13.594  -1.125   0.437  1.00  0.00           O  
HETATM   56  H1  UNL     1      11.802   1.564   3.407  1.00  0.00           H  
HETATM   57  H2  UNL     1      13.094   0.336   3.662  1.00  0.00           H  
HETATM   58  H3  UNL     1      13.394   1.781   2.584  1.00  0.00           H  
HETATM   59  H4  UNL     1      11.872  -0.791   2.050  1.00  0.00           H  
HETATM   60  H5  UNL     1       9.925  -0.634   0.450  1.00  0.00           H  
HETATM   61  H6  UNL     1       8.270  -0.472   0.158  1.00  0.00           H  
HETATM   62  H7  UNL     1       8.186  -0.201  -2.242  1.00  0.00           H  
HETATM   63  H8  UNL     1       7.713   1.789  -2.969  1.00  0.00           H  
HETATM   64  H9  UNL     1       6.497  -1.443  -1.217  1.00  0.00           H  
HETATM   65  H10 UNL     1       5.641  -0.457  -2.405  1.00  0.00           H  
HETATM   66  H11 UNL     1       5.331  -0.412   0.519  1.00  0.00           H  
HETATM   67  H12 UNL     1       3.615  -0.706   0.889  1.00  0.00           H  
HETATM   68  H13 UNL     1       2.107  -0.871  -1.730  1.00  0.00           H  
HETATM   69  H14 UNL     1       3.063  -3.035  -1.494  1.00  0.00           H  
HETATM   70  H15 UNL     1       0.937  -2.698  -0.167  1.00  0.00           H  
HETATM   71  H16 UNL     1       1.814  -1.872   1.131  1.00  0.00           H  
HETATM   72  H17 UNL     1       0.075  -0.523   1.310  1.00  0.00           H  
HETATM   73  H18 UNL     1      -1.698  -0.616   1.141  1.00  0.00           H  
HETATM   74  H19 UNL     1      -2.014  -2.790  -0.539  1.00  0.00           H  
HETATM   75  H20 UNL     1      -2.695  -2.591   1.059  1.00  0.00           H  
HETATM   76  H21 UNL     1      -4.088  -3.117  -1.249  1.00  0.00           H  
HETATM   77  H22 UNL     1      -4.728  -2.588   0.267  1.00  0.00           H  
HETATM   78  H23 UNL     1      -5.378  -2.581  -2.532  1.00  0.00           H  
HETATM   79  H24 UNL     1      -5.966  -0.886  -2.959  1.00  0.00           H  
HETATM   80  H25 UNL     1      -4.281  -1.373  -3.185  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.206  -0.121  -2.296  1.00  0.00           H  
HETATM   82  H27 UNL     1      -4.304   1.783  -2.764  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.026   2.296  -1.117  1.00  0.00           H  
HETATM   84  H29 UNL     1      -6.237   2.573  -1.178  1.00  0.00           H  
HETATM   85  H30 UNL     1      -6.478   1.348  -2.403  1.00  0.00           H  
HETATM   86  H31 UNL     1      -5.825   1.146   0.576  1.00  0.00           H  
HETATM   87  H32 UNL     1      -5.720  -1.003   0.715  1.00  0.00           H  
HETATM   88  H33 UNL     1      -7.318  -1.800  -1.753  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.644  -2.727  -0.352  1.00  0.00           H  
HETATM   90  H35 UNL     1      -8.925  -2.361   0.030  1.00  0.00           H  
HETATM   91  H36 UNL     1      -7.933  -2.253   1.950  1.00  0.00           H  
HETATM   92  H37 UNL     1      -8.199  -0.156  -2.398  1.00  0.00           H  
HETATM   93  H38 UNL     1      -9.727  -1.120  -2.036  1.00  0.00           H  
HETATM   94  H39 UNL     1      -9.728   0.645  -2.003  1.00  0.00           H  
HETATM   95  H40 UNL     1     -10.887   0.234  -0.489  1.00  0.00           H  
HETATM   96  H41 UNL     1     -12.332  -1.220   0.681  1.00  0.00           H  
HETATM   97  H42 UNL     1     -10.240   1.009   3.321  1.00  0.00           H  
HETATM   98  H43 UNL     1      -9.254  -0.478   3.281  1.00  0.00           H  
HETATM   99  H44 UNL     1     -10.629   2.386  -0.261  1.00  0.00           H  
HETATM  100  H45 UNL     1      -9.893   2.269   1.352  1.00  0.00           H  
HETATM  101  H46 UNL     1      -8.023   2.975   0.104  1.00  0.00           H  
HETATM  102  H47 UNL     1      -8.626   2.236  -1.418  1.00  0.00           H  
HETATM  103  H48 UNL     1      -7.963   1.819   1.842  1.00  0.00           H  
HETATM  104  H49 UNL     1      -3.273   0.930   0.556  1.00  0.00           H  
HETATM  105  H50 UNL     1      -2.085   1.160  -0.704  1.00  0.00           H  
HETATM  106  H51 UNL     1       1.948   0.551   1.613  1.00  0.00           H  
HETATM  107  H52 UNL     1       3.059   2.548   1.420  1.00  0.00           H  
HETATM  108  H53 UNL     1       1.744   2.930   0.305  1.00  0.00           H  
HETATM  109  H54 UNL     1       3.384   2.375  -0.322  1.00  0.00           H  
HETATM  110  H55 UNL     1       7.546   2.248   0.937  1.00  0.00           H  
HETATM  111  H56 UNL     1       6.968  -0.618   1.716  1.00  0.00           H  
HETATM  112  H57 UNL     1       7.538   0.722   2.734  1.00  0.00           H  
HETATM  113  H58 UNL     1       5.792   0.674   2.213  1.00  0.00           H  
HETATM  114  H59 UNL     1      11.082   0.485  -1.918  1.00  0.00           H  
HETATM  115  H60 UNL     1      11.582  -1.016  -1.022  1.00  0.00           H  
HETATM  116  H61 UNL     1      13.436   0.663  -1.416  1.00  0.00           H  
HETATM  117  H62 UNL     1      11.620   2.439  -0.843  1.00  0.00           H  
HETATM  118  H63 UNL     1      14.112   0.768   1.025  1.00  0.00           H  
HETATM  119  H64 UNL     1      14.160  -1.119  -0.392  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   54   59
CONECT    3    4
CONECT    4    5   51   60
CONECT    5    6
CONECT    6    7   49   61
CONECT    7    8    9   62
CONECT    8   63
CONECT    9   10   64   65
CONECT   10   11   48   66
CONECT   11   12
CONECT   12   13   46   67
CONECT   13   14   15   68
CONECT   14   69
CONECT   15   16   70   71
CONECT   16   17   45   72
CONECT   17   18
CONECT   18   19   44   73
CONECT   19   20   74   75
CONECT   20   21   76   77
CONECT   21   22   23   27
CONECT   22   78   79   80
CONECT   23   24   44   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   42   86
CONECT   27   28   87
CONECT   28   29   88   89
CONECT   29   30   31   90
CONECT   30   91
CONECT   31   32   33   42
CONECT   32   92   93   94
CONECT   33   34   40   95
CONECT   34   35   35   39
CONECT   35   36   96
CONECT   36   37   37   38
CONECT   38   39
CONECT   39   97   98
CONECT   40   41   99  100
CONECT   41   42  101  102
CONECT   42   43
CONECT   43  103
CONECT   44  104  105
CONECT   45   46
CONECT   46   47  106
CONECT   47  107  108  109
CONECT   48   49
CONECT   49   50  110
CONECT   50  111  112  113
CONECT   51   52  114  115
CONECT   52   53   54  116
CONECT   53  117
CONECT   54   55  118
CONECT   55  119
END

HMDB0250399
     RDKit          3D
Cogoxin
119126  0  0  0  0  0  0  0  0999 V2000
   12.6446    1.0334    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1236    0.2482    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029    0.9273    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126    0.3211    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    1.1563   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    0.5476   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.3898   -1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    1.6602   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -0.3945   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    0.2468   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.4539   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.1719    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.2679   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -2.3153   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.7179    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -0.6296    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.8015   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.7927    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -2.0824    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -2.2046   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -1.0149   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -1.4898   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    0.1492   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    1.4401   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.5029   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196    0.6806   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.7145   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354   -1.7531   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747   -1.5046    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -1.4118    1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8204   -0.2043   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0794   -0.2274   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575    0.3307    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6098   -0.1939    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7391   -0.9373    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1005   -1.3448    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0927   -2.0452    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1582   -0.8252    3.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2527   -0.0659    2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    1.8493    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5302    2.0960   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    0.8495    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452    0.9165    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.4103   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.5733   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.7951    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    2.2065    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.4734   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    1.2711    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514    0.4719    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    0.0608   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039    0.7927   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4722    2.1489   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2369    0.1972    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5944   -1.1253    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8025    1.5641    3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    0.3358    3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3936    1.7814    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720   -0.7908    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255   -0.6338    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -0.4721    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.2014   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    1.7892   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -1.4429   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -0.4569   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.4120    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.7058    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -0.8714   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -3.0352   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -2.6976   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -1.8721    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -0.5232    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.6161    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.7896   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -2.5908    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -3.1167   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.5884    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780   -2.5807   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659   -0.8864   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -1.3726   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.1211   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.7834   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7197   -1.0026    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7266   -1.1205   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3318   -1.2195    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2541   -0.4779    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6295    2.3859   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930    2.2686    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229    2.9746    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263    2.2365   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634    1.8192    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.9300    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.1597   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.5514    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    2.5477    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    2.9296    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    2.3748   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    2.2481    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.6176    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7220    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.6735    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817    0.4853   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819   -1.0155   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    0.6632   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6202    2.4390   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1121    0.7683    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1598   -1.1190   -0.3917 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
Digoxin	MeSH
Digoxina boehringer	MeSH
Dilanacin	MeSH
Lanoxin PG	MeSH
Lanoxin-PG	MeSH
Nativelle, digoxine	MeSH
Digoregen	MeSH
Hemigoxine nativelle	MeSH
Mapluxin	MeSH
Boehringer, digoxina	MeSH
Digacin	MeSH
Digitek	MeSH
Lanacordin	MeSH
Lanicor	MeSH
Lanoxin	MeSH
Lenoxin	MeSH
Digoxine nativelle	MeSH
Lanoxicaps	MeSH
Nativelle, hemigoxine	MeSH

Chemical Formula

C₄₁H₆₄O₁₄

Average Molecular Weight

780.949

Monoisotopic Molecular Weight

780.429606741

IUPAC Name

Traditional Name

lanoxin

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

InChI Identifier

InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3

InChI Key

LTMHDMANZUZIPE-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
12-hydroxysteroid
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
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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)

Source

Exogenous

Exogenous (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	1.04	ALOGPS
logP	2.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	193.23 m³·mol⁻¹	ChemAxon
Polarizability	86.12 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]+	266.17	30932474
DeepCCS	[M-H]-	263.941	30932474
DeepCCS	[M-2H]-	297.181	30932474
DeepCCS	[M+Na]+	271.91	30932474
AllCCS	[M+H]+	268.7	32859911
AllCCS	[M+H-H2O]+	268.9	32859911
AllCCS	[M+NH4]+	268.5	32859911
AllCCS	[M+Na]+	268.5	32859911
AllCCS	[M-H]-	240.0	32859911
AllCCS	[M+Na-2H]-	245.1	32859911
AllCCS	[M+HCOO]-	250.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cogoxin	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	4401.2	Standard polar	33892256
Cogoxin	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	4904.3	Standard non polar	33892256
Cogoxin	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	6213.0	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 - Cogoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cogoxin GC-MS (TBDMS_1_6) - 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 - Cogoxin 10V, Positive-QTOF	splash10-01q9-0112002900-7308383c7d6d7f041b04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cogoxin 20V, Positive-QTOF	splash10-01q9-1942001500-090d01fb396c6e64830e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cogoxin 40V, Positive-QTOF	splash10-003s-4921001200-1a87d63b14c86fa98e1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cogoxin 10V, Negative-QTOF	splash10-004i-0301023900-c08a7ba4998a475fe5a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cogoxin 20V, Negative-QTOF	splash10-004i-4901012300-cce971451171c784b45a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cogoxin 40V, Negative-QTOF	splash10-00ou-9800214400-773ff4118f8849324097	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3062

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 Cogoxin (HMDB0250399)

MOL for HMDB0250399 (Cogoxin)

3D MOL for HMDB0250399 (Cogoxin)

3D SDF for HMDB0250399 (Cogoxin)

3D-SDF for HMDB0250399 (Cogoxin)

PDB for HMDB0250399 (Cogoxin)

3D PDB for HMDB0250399 (Cogoxin)

SMILES for HMDB0250399 (Cogoxin)

INCHI for HMDB0250399 (Cogoxin)

Structure for HMDB0250399 (Cogoxin)

3D Structure for HMDB0250399 (Cogoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra