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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:05:26 UTC

Update Date

2021-09-26 22:57:53 UTC

HMDB ID

HMDB0247937

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetylstrophanthidin

Description

2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Based on a literature review very few articles have been published on 2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetylstrophanthidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetylstrophanthidin 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


  Mrv1533004251517482D          

 32 36  0  0  0  0            999 V2000
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 12 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

HMDB0247937
     RDKit          3D
Acetylstrophanthidin
 66 70  0  0  0  0  0  0  0  0999 V2000
    7.8717   -0.1833   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0611    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    0.3327    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -0.0146   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    0.1983    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.3854    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.5023    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.2012    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -0.0195    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.8405    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.1638    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.4754    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.5719    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.7950   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    1.5874   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.6422   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.1633    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -0.2875    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -0.6567    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -1.1175    3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -0.4026    0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714    0.1085   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -0.2631   -1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.0699   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.5708   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.4583    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -0.3945   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.7889   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -2.0718   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.8710   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.3897   -1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.0810    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.2800   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    0.0628   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809    0.3628   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.4228    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    1.5071   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.2959    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.8140   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    2.2948    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -0.9873    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5800    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    1.6581    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.3265    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.6633    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.4225    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    2.3953   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.9711   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    2.1180   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    1.6301   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -0.3710    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -0.5317   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    1.1413   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.9091   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.3082   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -1.0517   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.1368   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.2989    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.2636   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.9682   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -2.5887   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9458   -0.7419   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -1.9054    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -1.4288    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  2  0
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 32  5  1  0
 30  8  1  0
 27 11  1  0
 25 14  1  0
 22 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
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 13 45  1  0
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 15 47  1  0
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 29 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
M  END


  Mrv1533004251517482D          

 32 36  0  0  0  0            999 V2000
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
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  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
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 16 23  1  0  0  0  0
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 28 29  1  0  0  0  0
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 12 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247937

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3

> <INCHI_KEY>
JLZAERUVCODZQO-UHFFFAOYSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92325893248651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.309462572999999

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.099157755065807

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182636135541773

> <JCHEM_PKA_STRONGEST_BASIC>
0.26896017140191575

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
115.06839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylstrophanthidin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247937
     RDKit          3D
Acetylstrophanthidin
 66 70  0  0  0  0  0  0  0  0999 V2000
    7.8717   -0.1833   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0611    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    0.3327    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -0.0146   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    0.1983    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.3854    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.5023    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.2012    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -0.0195    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.8405    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.1638    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.4754    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.5719    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.7950   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    1.5874   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.6422   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.1633    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -0.2875    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -0.6567    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -1.1175    3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -0.4026    0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714    0.1085   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -0.2631   -1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.0699   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.5708   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.4583    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -0.3945   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.7889   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -2.0718   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.8710   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.3897   -1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.0810    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.2800   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    0.0628   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809    0.3628   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.4228    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    1.5071   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.2959    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.8140   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    2.2948    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -0.9873    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5800    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    1.6581    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.3265    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.6633    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.4225    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    2.3953   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.9711   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    2.1180   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    1.6301   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -0.3710    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -0.5317   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    1.1413   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.9091   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.3082   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -1.0517   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.1368   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.2989    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.2636   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.9682   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -2.5887   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -2.3055    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -2.9614   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -0.7419   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -1.9054    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -1.4288    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32  5  1  0
 30  8  1  0
 27 11  1  0
 25 14  1  0
 22 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20   31                                             
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   30                                             
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17   23                                             
CONECT   17   16    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    8   21   22                                             
CONECT   21   20    5                                                       
CONECT   22   20                                                            
CONECT   23   16                                                            
CONECT   24   13   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24                                                       
CONECT   30   12                                                            
CONECT   31    8   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0247937
HETATM    1  C1  UNL     1       7.872  -0.183  -0.751  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.758   0.061   0.205  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.960   0.333   1.417  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.479  -0.015  -0.262  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.313   0.198   0.550  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.614   1.385   0.013  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.157   1.502   0.302  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.522   0.201   0.707  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.854  -0.019   2.143  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.332   0.840   2.864  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.040   0.164   0.566  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.559   1.475   0.917  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.047   1.572   0.769  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.525   0.795  -0.394  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.955   1.587  -1.612  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.925   0.642  -0.676  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.918   0.163   0.217  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.903  -0.287   1.445  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.235  -0.657   1.904  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.570  -1.117   3.016  1.00  0.00           O  
HETATM   21  O5  UNL     1      -7.094  -0.403   0.867  1.00  0.00           O  
HETATM   22  C17 UNL     1      -6.371   0.108  -0.207  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.905  -0.263  -1.923  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.612  -1.070  -1.804  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.938  -0.571  -0.576  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.092  -1.458   0.441  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.424  -0.394  -0.765  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.126  -1.789  -0.959  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.347  -2.072  -0.141  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.223  -0.871  -0.137  1.00  0.00           C  
HETATM   31  O7  UNL     1       2.502  -0.390  -1.412  1.00  0.00           O  
HETATM   32  C25 UNL     1       3.556  -1.081   0.543  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.131  -1.280  -0.743  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.582   0.063  -1.789  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.781   0.363  -0.427  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.723   0.423   1.578  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.845   1.507  -1.088  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.105   2.296   0.474  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.635   1.814  -0.652  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.906   2.295   1.040  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.669  -0.987   2.591  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.339  -0.580   1.332  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.299   1.658   2.003  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.029   2.326   0.396  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.252   2.663   0.529  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.513   1.422   1.731  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.720   2.395  -1.821  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.931   0.971  -2.508  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.041   2.118  -1.356  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.305   1.630  -1.097  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.016  -0.371   2.031  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.540  -0.532  -1.069  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.665   1.141  -0.490  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.781  -0.909  -1.975  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.826   0.308  -2.851  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.014  -1.052  -2.719  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.924  -2.137  -1.661  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.521  -2.299   0.119  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.247   0.264  -1.610  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.320  -1.968  -2.056  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.623  -2.589  -0.693  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.063  -2.305   0.899  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.852  -2.961  -0.589  1.00  0.00           H  
HETATM   64  H32 UNL     1       1.946  -0.742  -2.117  1.00  0.00           H  
HETATM   65  H33 UNL     1       4.070  -1.905   0.009  1.00  0.00           H  
HETATM   66  H34 UNL     1       3.381  -1.429   1.580  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   11   30
CONECT    9   10   10   41
CONECT   11   12   27   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   16   25
CONECT   15   47   48   49
CONECT   16   17   23   50
CONECT   17   18   18   22
CONECT   18   19   51
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   52   53
CONECT   23   24   54   55
CONECT   24   25   56   57
CONECT   25   26   27
CONECT   26   58
CONECT   27   28   59
CONECT   28   29   60   61
CONECT   29   30   62   63
CONECT   30   31   32
CONECT   31   64
CONECT   32   65   66
END

HMDB0247937
     RDKit          3D
Acetylstrophanthidin
 66 70  0  0  0  0  0  0  0  0999 V2000
    7.8717   -0.1833   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0611    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    0.3327    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -0.0146   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    0.1983    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.3854    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.5023    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.2012    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -0.0195    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.8405    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.1638    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.4754    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.5719    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.7950   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    1.5874   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.6422   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.1633    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -0.2875    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -0.6567    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -1.1175    3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -0.4026    0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714    0.1085   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -0.2631   -1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.0699   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.5708   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.4583    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -0.3945   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.7889   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -2.0718   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.8710   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.3897   -1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.0810    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.2800   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    0.0628   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809    0.3628   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.4228    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    1.5071   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.2959    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.8140   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    2.2948    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -0.9873    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5800    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    1.6581    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.3265    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.6633    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.4225    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    2.3953   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.9711   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    2.1180   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    1.6301   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -0.3710    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -0.5317   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    1.1413   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.9091   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.3082   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -1.0517   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.1368   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.2989    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.2636   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.9682   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -2.5887   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -2.3055    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -2.9614   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -0.7419   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -1.9054    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -1.4288    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32  5  1  0
 30  8  1  0
 27 11  1  0
 25 14  1  0
 22 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl acetic acid	Generator
2-Formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetic acid	Generator

Chemical Formula

C₂₅H₃₄O₇

Average Molecular Weight

446.54

Monoisotopic Molecular Weight

446.230453435

IUPAC Name

2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate

Traditional Name

acetylstrophanthidin

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3

InChI Key

JLZAERUVCODZQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolides and derivatives

Alternative Parents

Substituents

Cardanolide-skeleton
Steroid ester
19-oxosteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
2-furanone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Cyclic alcohol
Dihydrofuran
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.63	ALOGPS
logP	1.31	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.07 m³·mol⁻¹	ChemAxon
Polarizability	47.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	198.877	30932474
DeepCCS	[M-H]-	196.519	30932474
DeepCCS	[M-2H]-	230.384	30932474
DeepCCS	[M+Na]+	205.611	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetylstrophanthidin	CC(=O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	3709.4	Standard polar	33892256
Acetylstrophanthidin	CC(=O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	3416.2	Standard non polar	33892256
Acetylstrophanthidin	CC(=O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	4027.5	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 - Acetylstrophanthidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-066u-3229500000-1876ab80b2954adff8da	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylstrophanthidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylstrophanthidin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylstrophanthidin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylstrophanthidin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylstrophanthidin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylstrophanthidin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylstrophanthidin GC-MS (TBDMS_2_1) - 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 - Acetylstrophanthidin 10V, Positive-QTOF	splash10-0f6t-0001900000-46bc16f8cda57d000b70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylstrophanthidin 20V, Positive-QTOF	splash10-0w29-0008900000-9241c28ec7136666399f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylstrophanthidin 40V, Positive-QTOF	splash10-0019-0930000000-90b9ec39477b23d035ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylstrophanthidin 10V, Negative-QTOF	splash10-0f6t-0001900000-4085ecb05e9b7e25453b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylstrophanthidin 20V, Negative-QTOF	splash10-0f6t-1003900000-151c67a375890f6456d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylstrophanthidin 40V, Negative-QTOF	splash10-0a4i-9006200000-bf5a63978ff492928f5f	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

3619728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4419297

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 Acetylstrophanthidin (HMDB0247937)

MOL for HMDB0247937 (Acetylstrophanthidin)

3D MOL for HMDB0247937 (Acetylstrophanthidin)

3D SDF for HMDB0247937 (Acetylstrophanthidin)

3D-SDF for HMDB0247937 (Acetylstrophanthidin)

PDB for HMDB0247937 (Acetylstrophanthidin)

3D PDB for HMDB0247937 (Acetylstrophanthidin)

SMILES for HMDB0247937 (Acetylstrophanthidin)

INCHI for HMDB0247937 (Acetylstrophanthidin)

Structure for HMDB0247937 (Acetylstrophanthidin)

3D Structure for HMDB0247937 (Acetylstrophanthidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra