Hmdb loader

Showing metabocard for Acetyldigitoxin (HMDB0014652)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:41 UTC
HMDB IDHMDB0014652
Secondary Accession Numbers
  • HMDB14652
Metabolite Identification
Common NameAcetyldigitoxin
DescriptionAcetyldigitoxin is only found in individuals that have used or taken this drug. It is a cardioactive derivative of lanatoside A or of digitoxin used for fast digitalization in congestive heart failure.Acetyldigitoxin binds to a site on the extracellular aspect of the α-subunit of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by acetyldigitoxin. This is a different mechanism from that of catecholamines. Acetyldigitoxin also increases vagal activity via its central action on the central nervous system, thus decreasing the conduction of electrical impulses through the AV node. This is important for its clinical use in different arrhythmias.
Structure
Data?1582753204
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014652 (Acetyldigitoxin)


  Mrv0541 04191212132D          

 61 68  0  0  0  0            999 V2000
   -1.5313    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0014652 (Acetyldigitoxin)

HMDB0014652
     RDKit          3D
Acetyldigitoxin
123130  0  0  0  0  0  0  0  0999 V2000
  -15.6124   -1.5146    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3851   -0.7688    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2878   -0.1891    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6869   -0.5510   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.4900    0.2577   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0424    1.9127    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6204   -1.1850    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1051   -2.2006    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -3.0317   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4707   -1.1026   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    0.6420   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068    0.6452    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    3.1100    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177   -0.5241    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897   -0.9226    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861    2.9170    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256    2.9304   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    2.2295   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955    2.7547   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047    1.3015   -3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -1.2157   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    0.2385   -3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.5798   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.0001   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1813   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -1.9381   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.3782   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -1.0861   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    1.0821    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.9053    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    2.0741    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.4981    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7139   -1.7327    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -3.2080   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8858   -1.9054   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3621   -2.8322    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1200    2.5426   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8371    3.0912    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3087    3.8490    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6577    4.1302    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8901    1.8622   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1257    0.4933   -2.2236 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
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 55121  1  0
 56122  1  6
 57123  1  0
M  END
Download

3D SDF for HMDB0014652 (Acetyldigitoxin)


  Mrv0541 04191212132D          

 61 68  0  0  0  0            999 V2000
   -1.5313    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8168   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8168    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1023   -0.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    4.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    1.4675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9081    1.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6121    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6747   -0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3891    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8181   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8181    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325   -0.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2470    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -1.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2470   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6759    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6759   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3904   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1049   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3904   -0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1049    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1049    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8193   -0.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5338    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8193   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5338   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2483   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9627   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2483   -0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3  9  1  0  0  0  0
 13 11  1  0  0  0  0
 11  9  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 28  1  0  0  0  0
 28 15  1  0  0  0  0
 13 28  1  0  0  0  0
  6 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 18 15  1  0  0  0  0
 15  7  1  0  0  0  0
 26 30  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 19  1  1  0  0  0
 26 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 32 31  1  1  0  0  0
 34 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 33  1  0  0  0  0
 39 37  1  0  0  0  0
 37 34  1  0  0  0  0
 35 36  1  1  0  0  0
 37 38  1  6  0  0  0
 39 40  1  6  0  0  0
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 42 46  1  0  0  0  0
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 48 49  1  1  0  0  0
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 51 50  1  0  0  0  0
 50 52  1  0  0  0  0
 53 55  1  0  0  0  0
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 55 57  1  0  0  0  0
 57 51  1  0  0  0  0
 53 54  1  1  0  0  0
 55 56  1  6  0  0  0
 57 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014652

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

> <INCHI_KEY>
HPMZBILYSWLILX-UMDUKNJSSA-N

> <FORMULA>
C43H66O14

> <MOLECULAR_WEIGHT>
806.9757

> <EXACT_MASS>
806.44525682

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
87.94543079481707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
4.0386171493333345

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05997602246958

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635647025093

> <JCHEM_PKA_STRONGEST_BASIC>
0.24222921557030686

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999998

> <JCHEM_REFRACTIVITY>
200.86880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyldigitoxin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014652 (Acetyldigitoxin)

HMDB0014652
     RDKit          3D
Acetyldigitoxin
123130  0  0  0  0  0  0  0  0999 V2000
  -15.6124   -1.5146    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3851   -0.7688    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2878   -0.1891    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2921   -0.6387    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1442    0.0769    0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8842   -0.7573    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7452    0.2470    0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7262   -0.1641    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4836   -0.0857    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6363    0.9058    1.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7224    0.6669    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8869    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -0.5194    1.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5206   -0.3835    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.8030    0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6149   -1.8822    0.1760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4601   -2.7223   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4004   -0.4252   -0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014652 (Acetyldigitoxin)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      -2.858   0.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.192  -0.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.858  -2.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.191  -2.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.143  -1.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.191   2.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.941   0.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.192  -1.587   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.525  -1.587   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -1.525  -3.127   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -1.525  -0.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.525   1.493   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.191   0.723   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -0.191  -0.817   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       2.476   0.723   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.476  -0.817   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.143   3.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.476   2.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.476   3.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.816   4.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.467   5.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.340   4.227   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.856   6.203   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.405   6.718   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.890   8.147   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.941   2.739   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       5.428   3.138   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       1.143  -0.047   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.143   1.493   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       4.846   1.493   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.526  -2.357   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.859  -1.587   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.859  -0.047   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.193  -2.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.193   0.723   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.193   2.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.527  -1.587   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.860  -2.357   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.527  -0.047   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.860   0.723   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.194  -0.047   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.528   0.723   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.194  -1.587   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -13.528  -2.357   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.528  -3.897   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.861  -0.047   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -16.195   0.723   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -14.861  -1.587   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -16.195  -2.357   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -17.529  -1.587   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.862  -2.357   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -17.529  -0.047   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -18.862   0.723   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -18.862   2.263   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -20.196  -0.047   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -21.530   0.723   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -20.196  -1.587   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -21.530  -2.357   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -22.863  -1.587   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -24.197  -2.357   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -22.863  -0.047   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    8                                                       
CONECT    3    8    9                                                       
CONECT    4    9    5                                                       
CONECT    5    4   28                                                       
CONECT    6   13   17                                                       
CONECT    7   15   30                                                       
CONECT    8    2    3   31                                                  
CONECT    9    3   11    4   10                                             
CONECT   10    9                                                            
CONECT   11    1   13    9   12                                             
CONECT   12   11                                                            
CONECT   13   11   28    6   14                                             
CONECT   14   13                                                            
CONECT   15   28   18    7   16                                             
CONECT   16   15                                                            
CONECT   17    6   18                                                       
CONECT   18   17   26   15   19                                             
CONECT   19   18                                                            
CONECT   20   23   22                                                       
CONECT   21   24   22                                                       
CONECT   22   26   20   21                                                  
CONECT   23   20   24                                                       
CONECT   24   23   21   25                                                  
CONECT   25   24                                                            
CONECT   26   18   30   22   27                                             
CONECT   27   26                                                            
CONECT   28    5   15   13   29                                             
CONECT   29   28                                                            
CONECT   30   26    7                                                       
CONECT   31    8   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32   35                                                       
CONECT   34   32   37                                                       
CONECT   35   39   33   36                                                  
CONECT   36   35                                                            
CONECT   37   39   34   38                                                  
CONECT   38   37                                                            
CONECT   39   35   37   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41   46                                                       
CONECT   43   41   44                                                       
CONECT   44   48   43   45                                                  
CONECT   45   44                                                            
CONECT   46   42   48   47                                                  
CONECT   47   46                                                            
CONECT   48   46   44   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   57                                                       
CONECT   52   50   53                                                       
CONECT   53   55   52   54                                                  
CONECT   54   53                                                            
CONECT   55   53   57   56                                                  
CONECT   56   55                                                            
CONECT   57   55   51   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END
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3D PDB for HMDB0014652 (Acetyldigitoxin)

COMPND    HMDB0014652
HETATM    1  C1  UNL     1     -15.612  -1.515   0.653  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.385  -0.769   0.962  1.00  0.00           C  
HETATM    3  O1  UNL     1     -14.288  -0.189   2.086  1.00  0.00           O  
HETATM    4  O2  UNL     1     -13.292  -0.639   0.108  1.00  0.00           O  
HETATM    5  C3  UNL     1     -12.144   0.077   0.433  1.00  0.00           C  
HETATM    6  C4  UNL     1     -10.884  -0.757   0.548  1.00  0.00           C  
HETATM    7  C5  UNL     1      -9.745   0.247   0.663  1.00  0.00           C  
HETATM    8  O3  UNL     1      -8.726  -0.164   1.500  1.00  0.00           O  
HETATM    9  C6  UNL     1      -7.484  -0.086   0.927  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.636   0.906   1.722  1.00  0.00           C  
HETATM   11  O4  UNL     1      -6.722   0.667   3.075  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.214   0.887   1.270  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.636  -0.519   1.136  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.521  -0.383   0.310  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.334  -0.803   0.893  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.615  -1.882   0.176  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.460  -2.722  -0.541  1.00  0.00           O  
HETATM   18  C12 UNL     1      -0.621  -1.253  -0.792  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.400  -0.425  -0.021  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.528  -1.185   0.156  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.687  -0.551  -0.308  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.522  -0.201   0.881  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.887   0.200   0.466  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.597  -0.860  -0.346  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.535  -2.196   0.403  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.996  -0.407  -0.578  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.007  -1.339   0.047  1.00  0.00           C  
HETATM   28  C21 UNL     1       9.329  -1.342  -0.701  1.00  0.00           C  
HETATM   29  C22 UNL     1       9.758   0.013  -1.145  1.00  0.00           C  
HETATM   30  C23 UNL     1      11.035  -0.080  -1.910  1.00  0.00           C  
HETATM   31  C24 UNL     1       9.942   0.997  -0.013  1.00  0.00           C  
HETATM   32  C25 UNL     1      11.326   1.022   0.507  1.00  0.00           C  
HETATM   33  C26 UNL     1      12.105   2.087   0.534  1.00  0.00           C  
HETATM   34  C27 UNL     1      13.404   1.757   1.113  1.00  0.00           C  
HETATM   35  O8  UNL     1      14.357   2.558   1.272  1.00  0.00           O  
HETATM   36  O9  UNL     1      13.338   0.416   1.429  1.00  0.00           O  
HETATM   37  C28 UNL     1      12.094  -0.123   1.084  1.00  0.00           C  
HETATM   38  C29 UNL     1       9.510   2.324  -0.532  1.00  0.00           C  
HETATM   39  C30 UNL     1       8.456   2.023  -1.600  1.00  0.00           C  
HETATM   40  C31 UNL     1       8.682   0.598  -2.031  1.00  0.00           C  
HETATM   41  O10 UNL     1       9.075   0.634  -3.368  1.00  0.00           O  
HETATM   42  C32 UNL     1       7.394  -0.230  -2.011  1.00  0.00           C  
HETATM   43  C33 UNL     1       6.379   0.456  -2.865  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.958   0.133  -2.556  1.00  0.00           C  
HETATM   45  C35 UNL     1       4.804  -1.042  -1.611  1.00  0.00           C  
HETATM   46  C36 UNL     1       3.349  -1.274  -1.410  1.00  0.00           C  
HETATM   47  O11 UNL     1      -0.108  -0.147   1.266  1.00  0.00           O  
HETATM   48  C37 UNL     1      -1.401   0.351   1.164  1.00  0.00           C  
HETATM   49  C38 UNL     1      -1.783   1.009   2.459  1.00  0.00           C  
HETATM   50  O12 UNL     1      -5.549  -1.291   0.446  1.00  0.00           O  
HETATM   51  C39 UNL     1      -6.786  -1.417   1.029  1.00  0.00           C  
HETATM   52  C40 UNL     1      -7.557  -2.439   0.194  1.00  0.00           C  
HETATM   53  O13 UNL     1     -10.238   1.446   1.244  1.00  0.00           O  
HETATM   54  C41 UNL     1     -10.902   2.185   0.262  1.00  0.00           C  
HETATM   55  C42 UNL     1     -11.489   3.391   0.946  1.00  0.00           C  
HETATM   56  C43 UNL     1     -11.929   1.318  -0.423  1.00  0.00           C  
HETATM   57  O14 UNL     1     -11.480   1.004  -1.699  1.00  0.00           O  
HETATM   58  H1  UNL     1     -16.238  -0.831   0.004  1.00  0.00           H  
HETATM   59  H2  UNL     1     -16.186  -1.814   1.531  1.00  0.00           H  
HETATM   60  H3  UNL     1     -15.353  -2.384  -0.009  1.00  0.00           H  
HETATM   61  H4  UNL     1     -12.306   0.489   1.475  1.00  0.00           H  
HETATM   62  H5  UNL     1     -10.685  -1.386  -0.319  1.00  0.00           H  
HETATM   63  H6  UNL     1     -10.935  -1.301   1.499  1.00  0.00           H  
HETATM   64  H7  UNL     1      -9.334   0.546  -0.316  1.00  0.00           H  
HETATM   65  H8  UNL     1      -7.490   0.258  -0.129  1.00  0.00           H  
HETATM   66  H9  UNL     1      -7.042   1.913   1.496  1.00  0.00           H  
HETATM   67  H10 UNL     1      -7.130   1.430   3.517  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.141   1.364   0.284  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.629   1.508   1.977  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.404  -0.957   2.105  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.620  -1.185   1.917  1.00  0.00           H  
HETATM   72  H15 UNL     1      -1.005  -2.444   0.913  1.00  0.00           H  
HETATM   73  H16 UNL     1      -3.064  -2.109  -1.066  1.00  0.00           H  
HETATM   74  H17 UNL     1      -0.083  -2.073  -1.304  1.00  0.00           H  
HETATM   75  H18 UNL     1      -1.134  -0.566  -1.490  1.00  0.00           H  
HETATM   76  H19 UNL     1       0.533   0.538  -0.506  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.329   0.443  -0.722  1.00  0.00           H  
HETATM   78  H21 UNL     1       3.468  -0.972   1.678  1.00  0.00           H  
HETATM   79  H22 UNL     1       3.087   0.719   1.407  1.00  0.00           H  
HETATM   80  H23 UNL     1       4.778   1.082  -0.213  1.00  0.00           H  
HETATM   81  H24 UNL     1       5.553   0.474   1.312  1.00  0.00           H  
HETATM   82  H25 UNL     1       6.105  -2.201   1.330  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.820  -3.032  -0.281  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.472  -2.397   0.685  1.00  0.00           H  
HETATM   85  H28 UNL     1       7.133   0.576  -0.035  1.00  0.00           H  
HETATM   86  H29 UNL     1       8.231  -1.054   1.095  1.00  0.00           H  
HETATM   87  H30 UNL     1       7.687  -2.393   0.089  1.00  0.00           H  
HETATM   88  H31 UNL     1      10.089  -1.761  -0.020  1.00  0.00           H  
HETATM   89  H32 UNL     1       9.298  -2.021  -1.579  1.00  0.00           H  
HETATM   90  H33 UNL     1      10.892   0.217  -2.977  1.00  0.00           H  
HETATM   91  H34 UNL     1      11.471  -1.103  -1.892  1.00  0.00           H  
HETATM   92  H35 UNL     1      11.794   0.642  -1.517  1.00  0.00           H  
HETATM   93  H36 UNL     1       9.307   0.645   0.845  1.00  0.00           H  
HETATM   94  H37 UNL     1      11.892   3.110   0.196  1.00  0.00           H  
HETATM   95  H38 UNL     1      11.618  -0.524   2.009  1.00  0.00           H  
HETATM   96  H39 UNL     1      12.290  -0.923   0.341  1.00  0.00           H  
HETATM   97  H40 UNL     1       9.086   2.917   0.301  1.00  0.00           H  
HETATM   98  H41 UNL     1      10.326   2.930  -0.975  1.00  0.00           H  
HETATM   99  H42 UNL     1       7.481   2.229  -1.153  1.00  0.00           H  
HETATM  100  H43 UNL     1       8.595   2.755  -2.428  1.00  0.00           H  
HETATM  101  H44 UNL     1       8.505   1.302  -3.851  1.00  0.00           H  
HETATM  102  H45 UNL     1       7.636  -1.216  -2.430  1.00  0.00           H  
HETATM  103  H46 UNL     1       6.626   0.239  -3.943  1.00  0.00           H  
HETATM  104  H47 UNL     1       6.477   1.580  -2.799  1.00  0.00           H  
HETATM  105  H48 UNL     1       4.368   1.000  -2.200  1.00  0.00           H  
HETATM  106  H49 UNL     1       4.462  -0.181  -3.519  1.00  0.00           H  
HETATM  107  H50 UNL     1       5.211  -1.938  -2.164  1.00  0.00           H  
HETATM  108  H51 UNL     1       3.190  -2.378  -1.242  1.00  0.00           H  
HETATM  109  H52 UNL     1       2.840  -1.086  -2.384  1.00  0.00           H  
HETATM  110  H53 UNL     1      -1.389   1.082   0.311  1.00  0.00           H  
HETATM  111  H54 UNL     1      -0.974   0.905   3.228  1.00  0.00           H  
HETATM  112  H55 UNL     1      -2.021   2.074   2.383  1.00  0.00           H  
HETATM  113  H56 UNL     1      -2.672   0.498   2.932  1.00  0.00           H  
HETATM  114  H57 UNL     1      -6.714  -1.733   2.083  1.00  0.00           H  
HETATM  115  H58 UNL     1      -6.824  -3.208  -0.140  1.00  0.00           H  
HETATM  116  H59 UNL     1      -7.886  -1.905  -0.717  1.00  0.00           H  
HETATM  117  H60 UNL     1      -8.362  -2.832   0.817  1.00  0.00           H  
HETATM  118  H61 UNL     1     -10.120   2.543  -0.444  1.00  0.00           H  
HETATM  119  H62 UNL     1     -11.837   3.091   1.957  1.00  0.00           H  
HETATM  120  H63 UNL     1     -12.309   3.849   0.381  1.00  0.00           H  
HETATM  121  H64 UNL     1     -10.658   4.130   1.072  1.00  0.00           H  
HETATM  122  H65 UNL     1     -12.890   1.862  -0.432  1.00  0.00           H  
HETATM  123  H66 UNL     1     -12.126   0.493  -2.224  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   56   61
CONECT    6    7   62   63
CONECT    7    8   53   64
CONECT    8    9
CONECT    9   10   51   65
CONECT   10   11   12   66
CONECT   11   67
CONECT   12   13   68   69
CONECT   13   14   50   70
CONECT   14   15
CONECT   15   16   48   71
CONECT   16   17   18   72
CONECT   17   73
CONECT   18   19   74   75
CONECT   19   20   47   76
CONECT   20   21
CONECT   21   22   46   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   26   45
CONECT   25   82   83   84
CONECT   26   27   42   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   31   40
CONECT   30   90   91   92
CONECT   31   32   38   93
CONECT   32   33   33   37
CONECT   33   34   94
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   95   96
CONECT   38   39   97   98
CONECT   39   40   99  100
CONECT   40   41   42
CONECT   41  101
CONECT   42   43  102
CONECT   43   44  103  104
CONECT   44   45  105  106
CONECT   45   46  107
CONECT   46  108  109
CONECT   47   48
CONECT   48   49  110
CONECT   49  111  112  113
CONECT   50   51
CONECT   51   52  114
CONECT   52  115  116  117
CONECT   53   54
CONECT   54   55   56  118
CONECT   55  119  120  121
CONECT   56   57  122
CONECT   57  123
END
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SMILES for HMDB0014652 (Acetyldigitoxin)

[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
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INCHI for HMDB0014652 (Acetyldigitoxin)

InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AcetildigitoxinaChEBI
Acetyl-digitoxin-alphaChEBI
AcetyldiginatinChEBI
AcetyldigitoxinumChEBI
AcetylgitaloxinChEBI
AcetylgitoxinChEBI
alpha-AcetyldigitoxinChEBI
alpha-AcetylgitaloxinChEBI
alpha-MonoacetyldigitoxinChEBI
Desglucolanatoside aChEBI
Digitoxin 3'''-acetateChEBI
AcylanidKegg
Acetyl-digitoxin-aGenerator
Acetyl-digitoxin-αGenerator
a-AcetyldigitoxinGenerator
Α-acetyldigitoxinGenerator
a-AcetylgitaloxinGenerator
Α-acetylgitaloxinGenerator
a-MonoacetyldigitoxinGenerator
Α-monoacetyldigitoxinGenerator
Digitoxin 3'''-acetic acidGenerator
3'''-O-acetyldigitoxinHMDB
AcedoxinHMDB
Digitoxin monoacetateHMDB
Desglucolanatosides aHMDB
AcetyldigitoxinsHMDB
Monoacetate, digitoxinHMDB
alpha AcetyldigitoxinHMDB
AdicinHMDB
AcetyldigitoxinChEBI
Chemical FormulaC43H66O14
Average Molecular Weight806.9757
Monoisotopic Molecular Weight806.44525682
IUPAC Name(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate
Traditional Nameacetyldigitoxin
CAS Registry Number25395-32-8
SMILES
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
InChI Identifier
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
InChI KeyHPMZBILYSWLILX-UMDUKNJSSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • Oligosaccharide
  • 14-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.012 g/LNot Available
LogP3.7Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP2.87ALOGPS
logP4.04ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.18ChemAxon
pKa (Strongest Basic)0.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area188.9 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity200.87 m³·mol⁻¹ChemAxon
Polarizability87.95 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-290.90230932474
DeepCCS[M+Na]+264.88230932474
AllCCS[M+H]+272.032859911
AllCCS[M+H-H2O]+272.232859911
AllCCS[M+NH4]+271.732859911
AllCCS[M+Na]+271.732859911
AllCCS[M-H]-236.432859911
AllCCS[M+Na-2H]-242.032859911
AllCCS[M+HCOO]-248.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.89 minutes32390414
Predicted by Siyang on May 30, 202219.5071 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.94 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4698.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid151.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid284.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid158.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid284.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid872.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid943.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1714.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid775.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2423.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid589.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid633.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate138.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA227.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetyldigitoxin[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC14522.3Standard polar33892256
Acetyldigitoxin[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC15643.3Standard non polar33892256
Acetyldigitoxin[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC16120.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetyldigitoxin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyldigitoxin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyldigitoxin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyldigitoxin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 10V, Positive-QTOFsplash10-0a71-0005222910-7b22ca7e5318bdf9f4b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Positive-QTOFsplash10-0a70-0209223200-5e25596864f121172ca92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Positive-QTOFsplash10-057r-1429223100-404e3c261f236e1a490b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 10V, Negative-QTOFsplash10-0a4i-3106112940-d5c44588f5d49791b4692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Negative-QTOFsplash10-0abj-2309121200-9cbf616a6aded6e5a2c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Negative-QTOFsplash10-000t-4109200000-5025173723fe89d4d1b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 10V, Negative-QTOFsplash10-0a4i-7834593380-1280be32574b96c0c13d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Negative-QTOFsplash10-0a4i-9501000230-fa0ac90f7e1fa2ab1c982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Negative-QTOFsplash10-052f-9500001010-3779d1ff36ff31fba6e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 10V, Positive-QTOFsplash10-0pbi-0427501890-72cf4b05d253d6d833002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Positive-QTOFsplash10-0a5c-0953000130-18cb3f30ecf8c3dd0dac2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Positive-QTOFsplash10-004m-0900000000-f1ba4a4812d78321f76c2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00511 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00511 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00511
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4447572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetyldigitoxin
METLIN IDNot Available
PubChem Compound5284512
PDB IDNot Available
ChEBI ID53773
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Sodium/potassium-transporting ATPase subunit alpha-1
General function:
Involved in ATP binding
Specific function:
This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:
ATP1A1
Uniprot ID:
P05023
Molecular weight:
112895.01
References
  1. Gonzalez-Garcia C, Cena V, Klein DC: Characterization of the alpha +-like Na+,K+-ATPase which mediates ouabain inhibition of adrenergic induction of N-acetyltransferase (EC 2.3.1.87) activity: studies with isolated pinealocytes. Mol Pharmacol. 1987 Dec;32(6):792-7. [PubMed:2826993 ]