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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:08:06 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258516

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Strophanthidin

Description

5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde 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 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Strophanthidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Strophanthidin 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

  Mrv1652310101701222D          

 29 33  0  0  0  0            999 V2000
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20  1  1  0  0  0  0
 20  6  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 19  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0258516
     RDKit          3D
strophanthidin
 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.3242   -1.4605   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.3159   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -0.6226    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -1.5605    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.9085   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.4676   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.9137   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.9215   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.3711   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.3526   -2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.2812   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    0.2107    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.5920    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.2160    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.0898    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.8372    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -2.1901    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -2.8549   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    0.6583   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.6583   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.0474   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    1.8069    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    0.5310   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.1040    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636   -0.9693    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -0.8566    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.7619    2.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    0.3676    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    1.0100    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.3619   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.7839   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -1.1330   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.0154    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    0.3334    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.5303    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.7584    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -1.4734   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.1329    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.9456   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.2942   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.8113   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.0056   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.3263   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.2691   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    0.4234   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -0.2160    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.7857    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    0.4054    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -1.2751    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.0166    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.1647    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -2.6153    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.1054   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    2.4993    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    2.7076   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    2.6393    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.6556    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.8120   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -1.8079    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    1.2303   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    2.0114    1.2349 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 19  2  1  0
 29 24  1  0
 23  2  1  0
 16  5  1  0
 16  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
M  END

  Mrv1652310101701222D          

 29 33  0  0  0  0            999 V2000
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20  1  1  0  0  0  0
 20  6  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 19  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258516

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3

> <INCHI_KEY>
ODJLBQGVINUMMR-UHFFFAOYSA-N

> <FORMULA>
C23H32O6

> <MOLECULAR_WEIGHT>
404.503

> <EXACT_MASS>
404.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.52805896188208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.8683371626666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.064862236502563

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182636131216869

> <JCHEM_PKA_STRONGEST_BASIC>
0.2689601481734716

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
105.91689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258516
     RDKit          3D
strophanthidin
 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.3242   -1.4605   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.3159   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -0.6226    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -1.5605    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.9085   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.4676   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.9137   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.9215   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.3711   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.3526   -2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.2812   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    0.2107    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.5920    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.2160    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.0898    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.8372    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -2.1901    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -2.8549   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    0.6583   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.6583   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.0474   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    1.8069    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    0.5310   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.1040    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636   -0.9693    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -0.8566    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.7619    2.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    0.3676    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    1.0100    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.3619   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.7839   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -1.1330   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.0154    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    0.3334    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.5303    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.7584    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -1.4734   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.1329    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.9456   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.2942   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.8113   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.0056   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.3263   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.2691   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    0.4234   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -0.2160    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.7857    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    0.4054    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -1.2751    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.0166    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.1647    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -2.6153    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.1054   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    2.4993    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    2.7076   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    2.6393    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.6556    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.8120   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -1.8079    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    1.2303   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    2.0114    1.2349 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 19  2  1  0
 29 24  1  0
 23  2  1  0
 16  5  1  0
 16  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
M  END

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.682   5.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.374   3.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.684   7.156   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    7   15                                                       
CONECT    3    6   17                                                       
CONECT    4    8   18                                                       
CONECT    5    9   16                                                       
CONECT    6    3   20                                                       
CONECT    7    2   21                                                       
CONECT    8    4   22                                                       
CONECT    9    5   23                                                       
CONECT   10   14   19                                                       
CONECT   11   15   22                                                       
CONECT   12   14   29                                                       
CONECT   13   21   24                                                       
CONECT   14   10   12   16                                                  
CONECT   15    2   11   25                                                  
CONECT   16    5   14   20                                                  
CONECT   17    3   18   21                                                  
CONECT   18    4   17   23                                                  
CONECT   19   10   26   29                                                  
CONECT   20    1    6   16   23                                             
CONECT   21    7   13   17   22                                             
CONECT   22    8   11   21   27                                             
CONECT   23    9   18   20   28                                             
CONECT   24   13                                                            
CONECT   25   15                                                            
CONECT   26   19                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0258516
HETATM    1  C1  UNL     1      -2.324  -1.460  -1.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.071  -0.316  -0.198  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.297  -0.623   1.032  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.157  -1.560   0.633  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.745  -0.908  -0.355  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.290   0.468  -0.686  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.097   0.914  -1.911  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.575   0.921  -1.614  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.043  -0.371  -0.993  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.929  -1.353  -2.004  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.482  -0.281  -0.630  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.785   0.211   0.731  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.945   1.592   0.760  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.808  -0.216   1.795  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.387   0.090   1.292  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.172  -0.837   0.143  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.671  -2.190   0.545  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.374  -2.855  -0.192  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.147   0.658  -0.982  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.445   0.658  -2.323  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.542   2.047  -0.452  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.696   1.807   0.511  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.260   0.531  -0.068  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.402   0.104   0.726  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.664  -0.969   1.407  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.983  -0.857   2.015  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.489  -1.762   2.734  1.00  0.00           O  
HETATM   28  O6  UNL     1      -6.501   0.368   1.649  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.577   1.010   0.852  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.733  -2.362  -0.621  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.505  -1.784  -1.749  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.145  -1.133  -1.821  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.815  -1.015   1.890  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.810   0.333   1.378  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.567  -2.530   0.299  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.412  -1.758   1.565  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.824  -1.473  -1.332  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.595   1.133   0.146  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.776   1.946  -2.145  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.906   0.294  -2.789  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.856   1.811  -1.028  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.095   1.006  -2.598  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.740  -1.326  -2.590  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.979  -1.269  -0.819  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.967   0.423  -1.365  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.783  -0.216   1.038  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.842   1.786   0.375  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.999   0.405   2.692  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.866  -1.275   2.060  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.647   0.017   2.095  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.461   1.165   0.950  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.419  -2.615   1.504  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.091  -0.105  -2.821  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.732   2.499   0.140  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.901   2.708  -1.240  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.424   2.639   0.508  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.354   1.656   1.546  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.582   0.812  -1.112  1.00  0.00           H  
HETATM   59  H30 UNL     1      -3.981  -1.808   1.485  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.988   1.230  -0.178  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.284   2.011   1.235  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   19   23
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   16   37
CONECT    6    7   19   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   11   16
CONECT   10   43
CONECT   11   12   44   45
CONECT   12   13   14   46
CONECT   13   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17
CONECT   17   18   18   52
CONECT   19   20   21
CONECT   20   53
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   24   58
CONECT   24   25   25   29
CONECT   25   26   59
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   60   61
END

HMDB0258516
     RDKit          3D
strophanthidin
 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.3242   -1.4605   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.3159   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -0.6226    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -1.5605    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.9085   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.4676   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.9137   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.9215   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.3711   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.3526   -2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.2812   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    0.2107    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.5920    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.2160    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.0898    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.8372    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -2.1901    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -2.8549   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    0.6583   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.6583   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.0474   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    1.8069    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    0.5310   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.1040    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636   -0.9693    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -0.8566    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.7619    2.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    0.3676    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    1.0100    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.3619   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.7839   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -1.1330   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.0154    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    0.3334    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.5303    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.7584    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -1.4734   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.1329    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.9456   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.2942   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.8113   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.0056   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.3263   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.2691   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    0.4234   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -0.2160    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.7857    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    0.4054    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -1.2751    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.0166    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.1647    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -2.6153    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.1054   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    2.4993    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    2.7076   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    2.6393    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.6556    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.8120   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -1.8079    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    1.2303   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    2.0114    1.2349 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 19  2  1  0
 29 24  1  0
 23  2  1  0
 16  5  1  0
 16  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Convallatoxigenin	MeSH
Corchsularin	MeSH
Cymarigenin	MeSH
K Strophanthidin	MeSH
K-Strophanthidin	MeSH
KStrophanthidin	MeSH
Strophanthidin	MeSH

Chemical Formula

C₂₃H₃₂O₆

Average Molecular Weight

404.503

Monoisotopic Molecular Weight

404.21988875

IUPAC Name

5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

Traditional Name

5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1

InChI Identifier

InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3

InChI Key

ODJLBQGVINUMMR-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
19-oxosteroid
3-hydroxysteroid
14-hydroxysteroid
5-hydroxysteroid
Oxosteroid
Hydroxysteroid
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aldehyde
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)

Cellular substructure

Endosome (HMDB: HMDB0258516)
Clathrin-coated vesicle (HMDB: HMDB0258516)
Cytoplasm (HMDB: HMDB0258516)
Membrane (HMDB: HMDB0258516)
Nuclear membrane (HMDB: HMDB0258516)
Cell surface (HMDB: HMDB0258516)
Extracellular matrix (HMDB: HMDB0258516)
Basolateral cell membrane (HMDB: HMDB0258516)
Apical cell membrane (HMDB: HMDB0258516)
Sarcoplasm (HMDB: HMDB0258516)
Extracellular (HMDB: HMDB0258516)
Cytosol (HMDB: HMDB0258516)
Nucleoplasm (HMDB: HMDB0258516)

Organelle

Smooth endoplasmic reticulum

Sarcoplasmic reticulum (HMDB: HMDB0258516)

Mitochondrion (HMDB: HMDB0258516)

Endosome

Early endosome (HMDB: HMDB0258516)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

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	1.41	ALOGPS
logP	0.87	ChemAxon
logS	-3.2	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	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.92 m³·mol⁻¹	ChemAxon
Polarizability	43.53 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-2H]-	225.29	30932474
DeepCCS	[M+Na]+	201.038	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
strophanthidin	CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1	3349.3	Standard polar	33892256
strophanthidin	CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1	3371.2	Standard non polar	33892256
strophanthidin	CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1	3992.8	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 - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0229000000-2de5413deb483ab3770e	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - Strophanthidin 10V, Positive-QTOF	splash10-00kr-0009000000-60305c2e14bb7f48013f	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strophanthidin 20V, Positive-QTOF	splash10-014r-0009000000-96195abcf61c0d86a1cf	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strophanthidin 40V, Positive-QTOF	splash10-0fvi-7149000000-9b2d517005572a26538d	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strophanthidin 10V, Negative-QTOF	splash10-0udi-0009800000-dc3841d1342eb2aefcc9	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strophanthidin 20V, Negative-QTOF	splash10-0k9i-0009200000-464db7a7528258e6f509	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strophanthidin 40V, Negative-QTOF	splash10-0a4m-1009000000-48e67bafe021e4283a18	2018-04-06	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

5112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5303

PDB ID

Not Available

ChEBI ID

131147

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 Strophanthidin (HMDB0258516)

MOL for HMDB0258516 (Strophanthidin)

3D MOL for HMDB0258516 (Strophanthidin)

3D SDF for HMDB0258516 (Strophanthidin)

3D-SDF for HMDB0258516 (Strophanthidin)

PDB for HMDB0258516 (Strophanthidin)

3D PDB for HMDB0258516 (Strophanthidin)

SMILES for HMDB0258516 (Strophanthidin)

INCHI for HMDB0258516 (Strophanthidin)

Structure for HMDB0258516 (Strophanthidin)

3D Structure for HMDB0258516 (Strophanthidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra