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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:27:55 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033709

Secondary Accession Numbers

HMDB33709

Metabolite Identification

Common Name

Desglucocoroloside

Description

Desglucocoroloside 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 a significant number of articles have been published on Desglucocoroloside.

Structure

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

  Mrv0541 05061307182D          

 36 41  0  0  0  0            999 V2000
    7.7663    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  3  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 15  1  0  0  0  0
 34 24  1  0  0  0  0
 35 16  1  0  0  0  0
 35 25  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
M  END

HMDB0251277
     RDKit          3D
Digitoxigenin monodigitoxoside
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.1411   -2.3552    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.9367    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -0.8285   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.4791    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.4602   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.8474    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    2.0672    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.8521    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.7537   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    1.2738   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.4887   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.7229   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -1.6230    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2288    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.4590   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.6881   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    1.1625   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2994    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    1.0443    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -1.0339   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.9716   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    0.0331   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9577   -0.4538   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8592    0.2194   -2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -1.8276   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -2.2237   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785   -1.6777    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.3052    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -0.0837    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    0.9422    2.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.3024    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    1.4323   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.7227   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.2663   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    0.0271   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    0.9448    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363   -2.3380    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -2.7303   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335   -2.9594    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.7100    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.8078    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.0811    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.3041   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    2.9573    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    1.6204    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    2.7898    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    0.8630   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5175   -0.6485   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8963   -1.9699    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.2646    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.2106   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    2.3148   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    2.2421    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0666    1.2106    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    2.0719    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668    0.5359    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4280    1.0720   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -2.9771   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -2.6214   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -1.3273    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -2.7843    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -1.1225    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -2.1733    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.1424    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.2167    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1742    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    2.3142   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
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 20 27  1  0
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 28 29  1  0
 29 30  1  0
 11 31  1  0
  4 32  1  0
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 35  2  1  0
 31  6  1  0
 15  9  1  0
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 29 14  1  0
 26 21  1  0
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  6 42  1  0
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  8 45  1  0
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 13 53  1  0
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 14 55  1  0
 15 56  1  0
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 16 58  1  0
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 17 60  1  0
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 22 65  1  0
 26 66  1  0
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 28 70  1  0
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 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
M  END

  Mrv0541 05061307182D          

 36 41  0  0  0  0            999 V2000
    7.7663    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  6  1  0  0  0  0
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 16  1  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  3  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 15  1  0  0  0  0
 34 24  1  0  0  0  0
 35 16  1  0  0  0  0
 35 25  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033709

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3

> <INCHI_KEY>
NQOMDNMTNVQXRR-UHFFFAOYSA-N

> <FORMULA>
C29H44O7

> <MOLECULAR_WEIGHT>
504.6555

> <EXACT_MASS>
504.308703762

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.36817054394773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[(4,5-dihydroxy-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>
2.09

> <JCHEM_LOGP>
3.244066971000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.151209821946537

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18263575622319

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422292538811912

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
132.99949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251277
     RDKit          3D
Digitoxigenin monodigitoxoside
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.1411   -2.3552    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.9367    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -0.8285   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.4791    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.4602   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.8474    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    2.0672    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.8521    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.7537   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    1.2738   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.4887   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.7229   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -1.6230    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2288    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.4590   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.6881   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    1.1625   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2994    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    1.0443    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -1.0339   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.9716   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    0.0331   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9577   -0.4538   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8592    0.2194   -2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -1.8276   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -2.2237   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785   -1.6777    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.3052    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -0.0837    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    0.9422    2.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.3024    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    1.4323   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.7227   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.2663   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    0.0271   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    0.9448    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363   -2.3380    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -2.7303   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335   -2.9594    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.7100    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.8078    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.0811    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.3041   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    2.9573    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    1.6204    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    2.7898    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    0.8630   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.9068   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    2.3755   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -0.6485   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -2.5427    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -2.0326   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -2.2867    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.9699    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.2646    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.2106   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    2.3148   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    2.2421    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.6010   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    2.0713   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.2106    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    2.0719    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668    0.5359    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -1.6301   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    1.0720   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -2.9771   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -2.6214   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -1.3273    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -2.7843    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -1.1225    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -2.1733    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.1424    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.2167    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1742    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    2.3142   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    1.7980   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    1.4415   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -0.0432   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -0.5298   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713    1.8638    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
  4 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 31  6  1  0
 15  9  1  0
 29 18  1  0
 29 14  1  0
 26 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.497   5.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.067   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.575   2.040   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.355  -1.089   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.028   2.854   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    5   18                                                       
CONECT    5    4   22                                                       
CONECT    6    9   19                                                       
CONECT    7   10   21                                                       
CONECT    8   11   20                                                       
CONECT    9    6   27                                                       
CONECT   10    7   28                                                       
CONECT   11    8   29                                                       
CONECT   12   17   24                                                       
CONECT   13   18   19                                                       
CONECT   14   23   25                                                       
CONECT   15   17   34                                                       
CONECT   16    1   26   35                                                  
CONECT   17   12   15   20                                                  
CONECT   18    4   13   27                                                  
CONECT   19    6   13   36                                                  
CONECT   20    8   17   28                                                  
CONECT   21    7   22   27                                                  
CONECT   22    5   21   29                                                  
CONECT   23   14   26   30                                                  
CONECT   24   12   31   34                                                  
CONECT   25   14   35   36                                                  
CONECT   26   16   23   32                                                  
CONECT   27    2    9   18   21                                             
CONECT   28    3   10   20   29                                             
CONECT   29   11   22   28   33                                             
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   26                                                            
CONECT   33   29                                                            
CONECT   34   15   24                                                       
CONECT   35   16   25                                                       
CONECT   36   19   25                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0251276
HETATM    1  C1  UNL     1       6.261   1.710  -3.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.617   2.023  -1.664  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.471   2.100  -0.942  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.051   0.970  -0.303  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.870   1.230   0.356  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.820   0.378  -0.019  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.754   1.133  -0.745  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.598   1.578   0.062  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.017   0.513   0.974  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.078   1.155   2.379  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.842  -0.697   1.097  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.560  -1.788   0.087  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.856  -2.179   0.345  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.789  -1.046   0.005  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.431   0.268   0.597  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.358   0.634   1.769  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.801   0.701   1.292  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.129  -0.364   0.285  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.200   0.255  -1.059  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.416  -1.092   0.587  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.630  -0.417   0.071  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.529  -0.860  -0.765  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.555   0.118  -1.001  1.00  0.00           C  
HETATM   24  O3  UNL     1      -9.546  -0.045  -1.766  1.00  0.00           O  
HETATM   25  O4  UNL     1      -8.227   1.227  -0.237  1.00  0.00           O  
HETATM   26  C22 UNL     1      -7.027   0.956   0.466  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.207  -2.474   0.071  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.751  -2.555  -0.419  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.144  -1.474   0.451  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.183  -1.962   1.748  1.00  0.00           O  
HETATM   31  C26 UNL     1       2.317  -0.458   1.089  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.174   0.568   0.663  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.258   0.021  -0.273  1.00  0.00           C  
HETATM   34  O6  UNL     1       8.323  -0.511   0.429  1.00  0.00           O  
HETATM   35  C29 UNL     1       7.681   1.127  -1.172  1.00  0.00           C  
HETATM   36  O7  UNL     1       8.326   0.546  -2.284  1.00  0.00           O  
HETATM   37  H1  UNL     1       7.233   1.789  -3.672  1.00  0.00           H  
HETATM   38  H2  UNL     1       5.794   0.721  -3.219  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.607   2.505  -3.531  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.042   3.069  -1.701  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.892   0.121  -0.998  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.279  -0.309  -0.792  1.00  0.00           H  
HETATM   43  H7  UNL     1       1.445   0.624  -1.706  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.251   2.077  -1.126  1.00  0.00           H  
HETATM   45  H9  UNL     1       0.856   2.509   0.579  1.00  0.00           H  
HETATM   46  H10 UNL     1      -0.205   1.888  -0.675  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.169   1.170   2.599  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.204   2.222   2.344  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.381   0.549   3.152  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.621  -1.171   2.094  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.247  -2.622   0.334  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.657  -1.507  -0.954  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.173  -3.066  -0.213  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.974  -2.401   1.426  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.816  -1.029  -1.113  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.726   1.041  -0.172  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.111   1.666   2.090  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.253  -0.020   2.627  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.974   1.713   0.855  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.460   0.602   2.161  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.232   1.386  -1.003  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.448  -0.068  -1.796  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.183   0.004  -1.521  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.488  -1.140   1.712  1.00  0.00           H  
HETATM   65  H29 UNL     1      -7.515  -1.840  -1.230  1.00  0.00           H  
HETATM   66  H30 UNL     1      -7.264   0.905   1.565  1.00  0.00           H  
HETATM   67  H31 UNL     1      -6.244   1.696   0.251  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.249  -3.242   0.902  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.812  -2.794  -0.767  1.00  0.00           H  
HETATM   70  H34 UNL     1      -3.287  -3.524  -0.211  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.669  -2.343  -1.494  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.442  -2.909   1.810  1.00  0.00           H  
HETATM   73  H37 UNL     1       2.643  -0.071   2.073  1.00  0.00           H  
HETATM   74  H38 UNL     1       2.777  -1.495   1.050  1.00  0.00           H  
HETATM   75  H39 UNL     1       5.843  -0.182   1.380  1.00  0.00           H  
HETATM   76  H40 UNL     1       6.543   1.504   1.125  1.00  0.00           H  
HETATM   77  H41 UNL     1       6.758  -0.758  -0.901  1.00  0.00           H  
HETATM   78  H42 UNL     1       9.088   0.120   0.366  1.00  0.00           H  
HETATM   79  H43 UNL     1       8.500   1.693  -0.641  1.00  0.00           H  
HETATM   80  H44 UNL     1       8.658  -0.371  -2.043  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   35   40
CONECT    3    4
CONECT    4    5   32   41
CONECT    5    6
CONECT    6    7   31   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   11   15
CONECT   10   47   48   49
CONECT   11   12   31   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   29   55
CONECT   15   16   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   20   29
CONECT   19   61   62   63
CONECT   20   21   27   64
CONECT   21   22   22   26
CONECT   22   23   65
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   66   67
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30
CONECT   30   72
CONECT   31   73   74
CONECT   32   33   75   76
CONECT   33   34   35   77
CONECT   34   78
CONECT   35   36   79
CONECT   36   80
END

HMDB0251277
     RDKit          3D
Digitoxigenin monodigitoxoside
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.1411   -2.3552    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.9367    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -0.8285   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.4791    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.4602   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.8474    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    2.0672    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.8521    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.7537   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    1.2738   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.4887   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.7229   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -1.6230    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2288    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.4590   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.6881   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    1.1625   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2994    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    1.0443    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -1.0339   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.9716   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    0.0331   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9577   -0.4538   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8592    0.2194   -2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -1.8276   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -2.2237   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785   -1.6777    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.3052    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -0.0837    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    0.9422    2.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.3024    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    1.4323   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.7227   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.2663   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    0.0271   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    0.9448    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363   -2.3380    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -2.7303   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335   -2.9594    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.7100    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.8078    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.0811    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.3041   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    2.9573    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    1.6204    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    2.7898    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    0.8630   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.9068   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    2.3755   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -0.6485   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -2.5427    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -2.0326   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -2.2867    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.9699    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.2646    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.2106   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    2.3148   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    2.2421    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.6010   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    2.0713   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.2106    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    2.0719    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668    0.5359    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -1.6301   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    1.0720   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -2.9771   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -2.6214   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -1.3273    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -2.7843    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -1.1225    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -2.1733    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.1424    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.2167    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1742    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    2.3142   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    1.7980   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    1.4415   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -0.0432   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -0.5298   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713    1.8638    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
  4 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 31  6  1  0
 15  9  1  0
 29 18  1  0
 29 14  1  0
 26 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deglucocoroloside	HMDB
Digitoxigenin boivinoside	HMDB

Chemical Formula

C₂₉H₄₄O₇

Average Molecular Weight

504.6555

Monoisotopic Molecular Weight

504.308703762

IUPAC Name

4-{5-[(4,5-dihydroxy-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

Traditional Name

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

CAS Registry Number

57361-72-5

SMILES

CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3

InChI Key

NQOMDNMTNVQXRR-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
14-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
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

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0071 g/L	ALOGPS
logP	2.09	ALOGPS
logP	3.24	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133 m³·mol⁻¹	ChemAxon
Polarizability	57.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	216.161	31661259
DarkChem	[M-H]-	205.985	31661259
DeepCCS	[M-2H]-	239.149	30932474
DeepCCS	[M+Na]+	214.54	30932474
AllCCS	[M+H]+	224.0	32859911
AllCCS	[M+H-H2O]+	222.6	32859911
AllCCS	[M+NH4]+	225.3	32859911
AllCCS	[M+Na]+	225.7	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	214.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desglucocoroloside	CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	3367.7	Standard polar	33892256
Desglucocoroloside	CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	3807.8	Standard non polar	33892256
Desglucocoroloside	CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	4603.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desglucocoroloside,1TMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O[Si](C)(C)C)C1O	4333.9	Semi standard non polar	33892256
Desglucocoroloside,1TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1O[Si](C)(C)C	4349.7	Semi standard non polar	33892256
Desglucocoroloside,1TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1O	4352.5	Semi standard non polar	33892256
Desglucocoroloside,2TMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O	4290.4	Semi standard non polar	33892256
Desglucocoroloside,2TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4296.1	Semi standard non polar	33892256
Desglucocoroloside,2TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1O[Si](C)(C)C	4325.1	Semi standard non polar	33892256
Desglucocoroloside,3TMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4227.5	Semi standard non polar	33892256
Desglucocoroloside,1TBDMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	4551.2	Semi standard non polar	33892256
Desglucocoroloside,1TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	4584.2	Semi standard non polar	33892256
Desglucocoroloside,1TBDMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O	4563.7	Semi standard non polar	33892256
Desglucocoroloside,2TBDMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	4698.6	Semi standard non polar	33892256
Desglucocoroloside,2TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4732.5	Semi standard non polar	33892256
Desglucocoroloside,2TBDMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	4742.1	Semi standard non polar	33892256
Desglucocoroloside,3TBDMS,isomer #1	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4848.5	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 - Desglucocoroloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-2326900000-474ce68d2e2667946e42	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocoroloside GC-MS (2 TMS) - 70eV, Positive	splash10-0f89-4322219000-175918452b9751d817a0	2017-10-06	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 - Desglucocoroloside 10V, Positive-QTOF	splash10-0a70-0006920000-d8bc2ba3b2263214225b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 20V, Positive-QTOF	splash10-0a59-0209100000-3fd536fc4d27315db3ad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 40V, Positive-QTOF	splash10-001l-1935000000-3a126c6e98278976e0c4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 10V, Negative-QTOF	splash10-0zfr-0107790000-c25493a7ce294cf4ae77	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 20V, Negative-QTOF	splash10-0aba-1109200000-089c3fad5e1dd6cb2376	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 40V, Negative-QTOF	splash10-05fr-2009000000-ec2f4eadaa37b5c0c657	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 10V, Negative-QTOF	splash10-0uk9-0008690000-1eaf0c345e01dae5e8bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 20V, Negative-QTOF	splash10-0fk9-4209340000-4a654cedf2a8fc041942	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 40V, Negative-QTOF	splash10-0007-9107100000-4f790fd3734debe89aaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 10V, Positive-QTOF	splash10-0a4r-0029870000-27a7470fe23fa1bb6a99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 20V, Positive-QTOF	splash10-0avr-0387930000-676e2bd7f70fe43d7309	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocoroloside 40V, Positive-QTOF	splash10-05r0-6944000000-935852a59ee1e9945acd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011825

KNApSAcK ID

Not Available

Chemspider ID

10444697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559187

PDB ID

Not Available

ChEBI ID

173218

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Desglucocoroloside (HMDB0033709)

MOL for HMDB0033709 (Desglucocoroloside)

3D MOL for HMDB0033709 (Desglucocoroloside)

3D SDF for HMDB0033709 (Desglucocoroloside)

3D-SDF for HMDB0033709 (Desglucocoroloside)

PDB for HMDB0033709 (Desglucocoroloside)

3D PDB for HMDB0033709 (Desglucocoroloside)

SMILES for HMDB0033709 (Desglucocoroloside)

INCHI for HMDB0033709 (Desglucocoroloside)

Structure for HMDB0033709 (Desglucocoroloside)

3D Structure for HMDB0033709 (Desglucocoroloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra