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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:44:44 UTC

Update Date

2021-09-26 23:05:30 UTC

HMDB ID

HMDB0252730

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gitoxigenin

Description

3,14,16-Trihydroxycard-20(22)-enolide belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 3,14,16-Trihydroxycard-20(22)-enolide 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 ). Gitoxigenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gitoxigenin 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


  Mrv1533004151517272D          

 28 32  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
    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
    0.5607    0.9312    0.0000 O   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
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0252730
     RDKit          3D
Gitoxigenin
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.0288    0.8662    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.2167    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    1.1234   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    1.5235   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    0.5497   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    0.5348   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.8443   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -1.0653    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -1.7300   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.6330   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.2629    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.1299    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.1398    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    1.2127    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.0573    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.1081    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.1087   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    0.8484   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.3746   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.4294    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    1.2760    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    2.5885    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    2.2925    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -1.3730   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.4846   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -1.7074   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.2703    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -2.1928    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.8535    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    0.1457    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.0081    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.0527   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.6298   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    1.8007   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.5184   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    0.9348    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261    0.0141   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -1.4948   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -1.2803    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.7516    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.2801   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.7934   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.6783   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0349   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -2.2032    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.4286    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.2451    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.0536    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0049   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    2.1469    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.4389    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.5769    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.1064    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    0.4746   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -0.6383   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    2.9033   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    2.6109    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.9198   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.9161   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -2.7577   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.0065   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.8607    1.4296 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
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  8  2  1  0
 27 11  1  0
 12  2  1  0
 27 15  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
M  END


  Mrv1533004151517272D          

 28 32  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
    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
    0.5607    0.9312    0.0000 O   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
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252730

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CC(O)C2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3

> <INCHI_KEY>
PVAMXWLZJKTXFW-UHFFFAOYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.5992370674141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5,11,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.685795784

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.006886908931843

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.831025624007749

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569547743403967

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
105.18949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gitoxigenin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252730
     RDKit          3D
Gitoxigenin
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.0288    0.8662    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.2167    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    1.1234   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    1.5235   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    0.5497   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    0.5348   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.8443   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -1.0653    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -1.7300   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.6330   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.2629    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.1299    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.1398    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    1.2127    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.0573    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.1081    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.1087   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    0.8484   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.3746   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.4294    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    1.2760    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    2.5885    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    2.2925    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -1.3730   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.4846   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -1.7074   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.2703    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -2.1928    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.8535    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    0.1457    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.0081    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.0527   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.6298   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    1.8007   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.5184   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    0.9348    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261    0.0141   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -1.4948   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -1.2803    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.7516    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.2801   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.7934   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.6783   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0349   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -2.2032    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.4286    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.2451    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.0536    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0049   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    2.1469    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.4389    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.5769    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.1064    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    0.4746   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -0.6383   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    2.9033   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    2.6109    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.9198   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.9161   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -2.7577   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.0065   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.8607    1.4296 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
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  8  2  1  0
 27 11  1  0
 12  2  1  0
 27 15  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-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  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+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       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.439  -1.430   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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   11   15   22                                             
CONECT   22   21                                                            
CONECT   23   17   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0252730
HETATM    1  C1  UNL     1      -3.029   0.866   1.790  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.317   0.217   0.601  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.466   1.123  -0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.917   1.524  -0.732  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.919   0.550  -0.253  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.979   0.535  -1.201  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.488  -0.844  -0.062  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.046  -1.065   0.257  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.402  -1.730  -0.931  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.931  -1.633  -0.997  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.285  -1.263   0.348  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.938  -0.130   1.042  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.136   1.140   1.138  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.946   1.213   0.097  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.885   0.057   0.427  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.355   0.108   1.863  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.999   0.109  -0.563  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.184   0.848  -0.247  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.412   0.375  -0.174  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.353   1.429   0.171  1.00  0.00           C  
HETATM   21  O2  UNL     1       7.616   1.276   0.315  1.00  0.00           O  
HETATM   22  O3  UNL     1       5.643   2.589   0.309  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.294   2.292   0.062  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.223  -1.373  -0.841  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.892  -1.485  -2.029  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.736  -1.707  -1.104  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.184  -1.270   0.250  1.00  0.00           C  
HETATM   28  O5  UNL     1       1.807  -2.193   1.129  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.423   1.853   1.581  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.787   0.146   2.214  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.314   1.008   2.657  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.891   2.053  -0.556  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.201   0.630  -1.541  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.092   1.801  -1.818  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.084   2.518  -0.217  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.442   0.935   0.675  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.726   0.014  -0.860  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.808  -1.495  -0.931  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.074  -1.280   0.803  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.886  -1.752   1.126  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.845  -1.280  -1.848  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.785  -2.793  -0.931  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.556  -2.678  -1.244  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.536  -1.035  -1.830  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.545  -2.203   0.943  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.062  -0.429   2.137  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.410   1.245   2.126  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.766   2.054   1.119  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.548   1.005  -0.911  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.490   2.147   0.177  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.345  -0.439   1.870  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.707  -0.577   2.487  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.431   1.106   2.289  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.556   0.475  -1.540  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.692  -0.638  -0.342  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.014   2.903  -0.849  1.00  0.00           H  
HETATM   57  H29 UNL     1       3.696   2.611   0.941  1.00  0.00           H  
HETATM   58  H30 UNL     1       3.622  -1.920  -0.002  1.00  0.00           H  
HETATM   59  H31 UNL     1       3.426  -0.916  -2.696  1.00  0.00           H  
HETATM   60  H32 UNL     1       1.585  -2.758  -1.316  1.00  0.00           H  
HETATM   61  H33 UNL     1       1.484  -1.007  -1.919  1.00  0.00           H  
HETATM   62  H34 UNL     1       1.138  -2.861   1.430  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    8   12
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37
CONECT    7    8   38   39
CONECT    8    9   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   27   45
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   17   27
CONECT   16   51   52   53
CONECT   17   18   24   54
CONECT   18   19   19   23
CONECT   19   20   55
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   56   57
CONECT   24   25   26   58
CONECT   25   59
CONECT   26   27   60   61
CONECT   27   28
CONECT   28   62
END

HMDB0252730
     RDKit          3D
Gitoxigenin
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.0288    0.8662    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.2167    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    1.1234   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    1.5235   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    0.5497   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    0.5348   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.8443   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -1.0653    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -1.7300   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.6330   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.2629    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.1299    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.1398    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    1.2127    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.0573    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.1081    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.1087   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    0.8484   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.3746   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.4294    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    1.2760    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    2.5885    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    2.2925    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -1.3730   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.4846   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -1.7074   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.2703    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -2.1928    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.8535    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    0.1457    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.0081    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.0527   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.6298   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    1.8007   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.5184   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    0.9348    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261    0.0141   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -1.4948   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -1.2803    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.7516    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.2801   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.7934   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.6783   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0349   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -2.2032    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.4286    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.2451    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.0536    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0049   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    2.1469    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.4389    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.5769    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.1064    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    0.4746   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -0.6383   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    2.9033   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    2.6109    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.9198   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.9161   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -2.7577   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.0065   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.8607    1.4296 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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 28 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₅

Average Molecular Weight

390.52

Monoisotopic Molecular Weight

390.240624195

IUPAC Name

4-{5,11,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

gitoxigenin

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CC(O)C2C1=CC(=O)OC1

InChI Identifier

InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3

InChI Key

PVAMXWLZJKTXFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolides and derivatives

Alternative Parents

Substituents

Cardanolide-skeleton
3-hydroxysteroid
16-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.47	ALOGPS
logP	1.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	105.19 m³·mol⁻¹	ChemAxon
Polarizability	43.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	225.837	30932474
DeepCCS	[M+Na]+	202.127	30932474
AllCCS	[M+H]+	198.0	32859911
AllCCS	[M+H-H2O]+	195.6	32859911
AllCCS	[M+NH4]+	200.2	32859911
AllCCS	[M+Na]+	200.9	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	199.0	32859911
AllCCS	[M+HCOO]-	200.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gitoxigenin	CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CC(O)C2C1=CC(=O)OC1	3221.9	Standard polar	33892256
Gitoxigenin	CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CC(O)C2C1=CC(=O)OC1	3349.3	Standard non polar	33892256
Gitoxigenin	CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CC(O)C2C1=CC(=O)OC1	3889.0	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 - Gitoxigenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0069000000-c1d41f7af773c28da568	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gitoxigenin 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 - Gitoxigenin 10V, Positive-QTOF	splash10-006x-0009000000-a74f10b3b5118a5ebbd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gitoxigenin 20V, Positive-QTOF	splash10-0596-0019000000-c72cbb49e80736f8fa78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gitoxigenin 40V, Positive-QTOF	splash10-052b-4910000000-b60937e93e9ba7d2b691	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gitoxigenin 10V, Negative-QTOF	splash10-000i-0009000000-5ce939f19fc9d3c1ef5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gitoxigenin 20V, Negative-QTOF	splash10-000j-1009000000-e600fb46a572cb9b452e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gitoxigenin 40V, Negative-QTOF	splash10-000j-9023000000-28b95e0d8d2e75701f49	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

608933

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 Gitoxigenin (HMDB0252730)

MOL for HMDB0252730 (Gitoxigenin)

3D MOL for HMDB0252730 (Gitoxigenin)

3D SDF for HMDB0252730 (Gitoxigenin)

3D-SDF for HMDB0252730 (Gitoxigenin)

PDB for HMDB0252730 (Gitoxigenin)

3D PDB for HMDB0252730 (Gitoxigenin)

SMILES for HMDB0252730 (Gitoxigenin)

INCHI for HMDB0252730 (Gitoxigenin)

Structure for HMDB0252730 (Gitoxigenin)

3D Structure for HMDB0252730 (Gitoxigenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra