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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:31:51 UTC

Update Date

2021-09-26 23:05:17 UTC

HMDB ID

HMDB0252604

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gamabufotalin

Description

Gamabufagin belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Gamabufagin is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Gamabufotalin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gamabufotalin 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


  Mrv1533004171520442D          

 29 33  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
M  END

HMDB0252604
     RDKit          3D
Gamabufotalin
 63 67  0  0  0  0  0  0  0  0999 V2000
   -2.7420   -2.1386   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.7213    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.4373    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.9763    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.0407    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    0.5299    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.2788   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    0.1978   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -0.0944   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.2794   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.4660   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.3419    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.0869    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -2.4226    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.0753    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.0638    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    1.2662    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.4599   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    0.4396    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    0.0997    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    1.0084    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    2.2592    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    3.1360    1.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844    2.5542    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    1.7136   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.6444   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -1.0416   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0424   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.1991   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -2.1532   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -2.6152   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.7807    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -0.6044    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -1.1149    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.7477    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.0989    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    2.1188    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489    1.2088    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.9263   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -0.6570   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.2272   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.1098   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.6290   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.0608   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.3803   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.5428   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.7530    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -0.6654    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.0038    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.0834    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.8994    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    2.1297    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.3054    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.3679    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -1.4942    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.8788    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    0.7831    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    2.0573   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -1.4867   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.2781   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.9865   -3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -2.0431   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.1048   -2.7578 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  8  2  1  0
 28 11  1  0
 12  2  1  0
 28 16  1  0
 25 19  2  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
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
M  END


  Mrv1533004171520442D          

 29 33  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252604

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(CCC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3

> <INCHI_KEY>
FMTLOAVOGWSPEF-UHFFFAOYSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87239355810095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5,11,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.9679967066666668

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.980621568857924

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08202884366085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569554338158811

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
110.08119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamabufotalin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252604
     RDKit          3D
Gamabufotalin
 63 67  0  0  0  0  0  0  0  0999 V2000
   -2.7420   -2.1386   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.7213    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.4373    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.9763    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.0407    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    0.5299    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.2788   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    0.1978   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -0.0944   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.2794   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.4660   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.3419    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.0869    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -2.4226    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.0753    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.0638    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    1.2662    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.4599   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    0.4396    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    0.0997    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    1.0084    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    2.2592    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    3.1360    1.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844    2.5542    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    1.7136   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.6444   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -1.0416   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0424   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.1991   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -2.1532   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -2.6152   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.7807    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -0.6044    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -1.1149    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.7477    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.0989    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    2.1188    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489    1.2088    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.9263   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -0.6570   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.2272   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.1098   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.6290   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.0608   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.3803   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.5428   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.7530    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -0.6654    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.0038    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.0834    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.8994    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    2.1297    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.3054    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.3679    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -1.4942    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.8788    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    0.7831    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    2.0573   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -1.4867   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.2781   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.9865   -3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -2.0431   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.1048   -2.7578 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  8  2  1  0
 28 11  1  0
 12  2  1  0
 28 16  1  0
 25 19  2  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
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   21                                             
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   11   16   22                                             
CONECT   22   21                                                            
CONECT   23   18   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0252604
HETATM    1  C1  UNL     1      -2.742  -2.139  -0.211  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.468  -0.721   0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.197  -0.437   1.450  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.774   0.976   1.467  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.927   1.041   0.493  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.107   0.530   1.050  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.574   0.279  -0.791  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.096   0.198  -0.879  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.562  -0.094  -2.261  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.089   0.279  -2.219  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.363  -0.466  -1.098  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.015  -0.342   0.225  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.244  -1.087   1.245  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.705  -2.423   1.322  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.221  -1.075   1.116  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.788  -0.064   0.152  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.779   1.266   0.881  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.216  -0.460  -0.184  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.246   0.440   0.294  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.172   0.100   1.258  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.145   1.008   1.668  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.170   2.259   1.094  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.019   3.136   1.412  1.00  0.00           O  
HETATM   24  O4  UNL     1       5.284   2.554   0.186  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.360   1.714  -0.215  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.265  -0.644  -1.692  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.865  -1.042  -1.996  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.074  -0.042  -1.161  1.00  0.00           C  
HETATM   29  O5  UNL     1       1.205   1.199  -1.777  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.746  -2.153  -0.733  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.053  -2.615  -0.905  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.929  -2.781   0.701  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.578  -0.604   2.336  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.073  -1.115   1.526  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.020   1.748   1.321  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.212   1.099   2.490  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.104   2.119   0.285  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.849   1.209   1.012  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.928   0.926  -1.619  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.121  -0.657  -0.854  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.699   1.227  -0.624  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.743  -1.110  -2.605  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.043   0.629  -2.952  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.587   0.061  -3.164  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.034   1.380  -2.067  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.408  -1.543  -1.402  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.026   0.753   0.484  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.498  -0.665   2.264  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.229  -3.004   0.679  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.580  -2.083   0.799  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.745  -0.899   2.102  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.615   2.130   0.239  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.960   1.305   1.662  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.698   1.368   1.533  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.409  -1.494   0.237  1.00  0.00           H  
HETATM   56  H27 UNL     1       5.163  -0.879   1.716  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.888   0.783   2.419  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.685   2.057  -0.963  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.942  -1.487  -1.983  1.00  0.00           H  
HETATM   60  H31 UNL     1       3.580   0.278  -2.214  1.00  0.00           H  
HETATM   61  H32 UNL     1       1.592  -0.986  -3.062  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.679  -2.043  -1.544  1.00  0.00           H  
HETATM   63  H34 UNL     1       1.398   1.105  -2.758  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    8   12
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38
CONECT    7    8   39   40
CONECT    8    9   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   28   46
CONECT   12   13   47
CONECT   13   14   15   48
CONECT   14   49
CONECT   15   16   50   51
CONECT   16   17   18   28
CONECT   17   52   53   54
CONECT   18   19   26   55
CONECT   19   20   25   25
CONECT   20   21   21   56
CONECT   21   22   57
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   58
CONECT   26   27   59   60
CONECT   27   28   61   62
CONECT   28   29
CONECT   29   63
END

HMDB0252604
     RDKit          3D
Gamabufotalin
 63 67  0  0  0  0  0  0  0  0999 V2000
   -2.7420   -2.1386   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.7213    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.4373    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.9763    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.0407    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    0.5299    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.2788   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    0.1978   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8650   -1.0416   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0424   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.1991   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0531   -2.6152   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.7807    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -0.6044    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -1.1149    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.7477    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.0989    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    2.1188    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489    1.2088    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.9263   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -0.6570   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.2272   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.1098   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.6290   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.0608   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.3803   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.5428   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.7530    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -0.6654    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.0038    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.0834    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.8994    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    2.1297    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.3054    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.3679    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -1.4942    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.8788    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    0.7831    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    2.0573   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -1.4867   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3981    1.1048   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 27 61  1  0
 27 62  1  0
 29 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₅

Average Molecular Weight

402.531

Monoisotopic Molecular Weight

402.240624195

IUPAC Name

5-{5,11,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2H-pyran-2-one

Traditional Name

gamabufotalin

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(CCC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3

InChI Key

FMTLOAVOGWSPEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-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

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
3-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
Pyranone
Pyran
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Lactone
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.88	ALOGPS
logP	1.97	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	110.08 m³·mol⁻¹	ChemAxon
Polarizability	44.87 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]-	232.264	30932474
DeepCCS	[M+Na]+	207.625	30932474
AllCCS	[M+H]+	200.7	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.3	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gamabufotalin	CC12CC(O)C3C(CCC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1	3174.4	Standard polar	33892256
Gamabufotalin	CC12CC(O)C3C(CCC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1	3301.5	Standard non polar	33892256
Gamabufotalin	CC12CC(O)C3C(CCC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1	3837.8	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 - Gamabufotalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1928000000-22fc77840cdeb04f62a3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamabufotalin GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	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 - Gamabufotalin 10V, Positive-QTOF	splash10-0udr-0019800000-d7c1ccfc3c6ef655e6d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gamabufotalin 20V, Positive-QTOF	splash10-000i-0149100000-cb389c6ecfb67bbd3cc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gamabufotalin 40V, Positive-QTOF	splash10-052f-6903000000-2befd12d09ac2f0b8584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gamabufotalin 10V, Negative-QTOF	splash10-0udi-0000900000-8b03bf1cf886865832db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gamabufotalin 20V, Negative-QTOF	splash10-0udi-0005900000-d69e5437e1eac7b3a097	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gamabufotalin 40V, Negative-QTOF	splash10-0g4i-0329100000-5401a0c6b57246d27e65	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521198

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Gamabufotalin (HMDB0252604)

MOL for HMDB0252604 (Gamabufotalin)

3D MOL for HMDB0252604 (Gamabufotalin)

3D SDF for HMDB0252604 (Gamabufotalin)

3D-SDF for HMDB0252604 (Gamabufotalin)

PDB for HMDB0252604 (Gamabufotalin)

3D PDB for HMDB0252604 (Gamabufotalin)

SMILES for HMDB0252604 (Gamabufotalin)

INCHI for HMDB0252604 (Gamabufotalin)

Structure for HMDB0252604 (Gamabufotalin)

3D Structure for HMDB0252604 (Gamabufotalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra