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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:13:10 UTC

Update Date

2021-09-26 23:13:36 UTC

HMDB ID

HMDB0257312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rostafuroxin

Description

Rostafuroxin belongs to the class of organic compounds known as 17-furanylsteroids and derivatives. These are steroidal compounds having a furanyl group linked to the steroid backbone at the C17 position. Based on a literature review a significant number of articles have been published on Rostafuroxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rostafuroxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rostafuroxin 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


  Mrv1652309112120132D          

 27 31  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
    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
    2.6708    0.6076    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
    1.3367    0.6509    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
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   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
    2.0307   -0.9107    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
  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 14 26  1  0  0  0  0
  5 27  1  0  0  0  0
M  END

HMDB0257711
     RDKit          3D
(8R,9R,10S,13S,14R)-17-(Furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,1...
 61 65  0  0  0  0  0  0  0  0999 V2000
    2.6178    0.0188    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.1315    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.3296    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    1.0886   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.1611    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -0.3305   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -1.3856    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -1.1672    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -1.3813   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.9305   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    0.2143   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.2017    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.0866    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.7813    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4322    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.7764   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.4486    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    0.1432    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    0.6152    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.4693    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    1.4143   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    0.6005   -1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.1110   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    1.8030    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.8208   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.3550   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    0.1915   -2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.9846    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.2369    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.8170    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.8598   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    2.0822    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    1.0430   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.9386   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.0794    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.4693   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -2.1504    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.8339   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -1.9799    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.9446   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -2.4921   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -0.6132   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.7978   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    1.1543   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0207    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.3611    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.9242    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.0077    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.7073    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -1.9540    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -2.6407    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.9223   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.8227    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    2.0642    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405    1.9270   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.5814   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.6224    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    1.8932    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    2.3445   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    2.3915   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -0.5916   -2.4774 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
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 15  1  0
 23 19  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
M  END


  Mrv1652309112120132D          

 27 31  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
    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
    2.6708    0.6076    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
    1.3367    0.6509    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
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   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
    2.0307   -0.9107    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
  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 14 26  1  0  0  0  0
  5 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257312

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CCC2(O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3

> <INCHI_KEY>
AEAPORIZZWBIEX-UHFFFAOYSA-N

> <FORMULA>
C23H34O4

> <MOLECULAR_WEIGHT>
374.521

> <EXACT_MASS>
374.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.385719205322815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,11,14-triol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9108981473333335

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.24466264638859

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.218209198065416

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3444087999039671

> <JCHEM_POLAR_SURFACE_AREA>
73.83000000000001

> <JCHEM_REFRACTIVITY>
103.09789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,11,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257711
     RDKit          3D
(8R,9R,10S,13S,14R)-17-(Furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,1...
 61 65  0  0  0  0  0  0  0  0999 V2000
    2.6178    0.0188    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.1315    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.3296    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    1.0886   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.1611    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -0.3305   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -1.3856    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -1.1672    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -1.3813   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.9305   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    0.2143   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.2017    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.0866    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.7813    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4322    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.7764   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.4486    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    0.1432    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    0.6152    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.4693    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    1.4143   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    0.6005   -1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.1110   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    1.8030    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.8208   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.3550   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    0.1915   -2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.9846    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.2369    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.8170    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.8598   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    2.0822    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    1.0430   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.9386   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.0794    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.4693   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -2.1504    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.8339   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -1.9799    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.9446   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -2.4921   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -0.6132   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.7978   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    1.1543   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0207    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.3611    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.9242    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.0077    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.7073    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -1.9540    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -2.6407    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.9223   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.8227    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    2.0642    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405    1.9270   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.5814   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.6224    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    1.8932    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    2.3445   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    2.3915   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -0.5916   -2.4774 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
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 15  1  0
 23 19  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   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       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.150  -2.358   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.385  -2.486   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.980  -1.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.186  -0.060   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.697  -1.787   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   26                                             
CONECT   15   14   10   16   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19   24                                             
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   18                                                            
CONECT   25   15                                                            
CONECT   26   14                                                            
CONECT   27    5                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0257312
HETATM    1  C1  UNL     1      -3.023  -1.828   0.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.477  -0.446  -0.243  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.204  -0.100  -1.538  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.605   0.374  -1.292  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.695   1.544  -0.356  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.704   1.272   0.581  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.428   1.796   0.400  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.731   0.531   0.841  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.512   0.922   1.625  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.693  -0.308   1.913  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.311  -1.087   0.717  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.006  -0.678  -0.562  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.360   0.398  -1.320  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.066   0.675  -1.145  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.826   0.029  -0.061  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.168   0.974   1.051  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.133  -0.631  -0.456  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.960  -1.448  -1.579  1.00  0.00           O  
HETATM   19  C17 UNL     1       4.257   0.281  -0.691  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.421   0.352   0.054  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.229   1.311  -0.523  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.578   1.789  -1.562  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.413   1.202  -1.686  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.391  -1.475   0.791  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.029  -1.800   1.362  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.109  -1.218   0.376  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.138  -2.084  -0.750  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.390  -2.647  -0.256  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.091  -1.896   1.261  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.041  -1.982  -0.252  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.302  -1.067  -2.115  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.629   0.572  -2.186  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.007   0.710  -2.280  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.217  -0.483  -0.984  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.994   2.479  -0.871  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.626   1.875   1.380  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.782   2.508  -0.134  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.719   2.324   1.352  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.439   0.068   1.587  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.863   1.295   2.627  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.947   1.747   1.194  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.329  -0.895   2.650  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.160   0.022   2.542  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.677  -2.150   0.913  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.030  -1.599  -1.203  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.974   1.339  -1.178  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.536   0.194  -2.431  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.208   1.795  -1.010  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.648   0.475  -2.099  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.076   1.527   0.717  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.492   0.424   1.953  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.421   1.747   1.263  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.204  -0.908  -2.386  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.719  -0.198   0.939  1.00  0.00           H  
HETATM   55  H28 UNL     1       7.198   1.610  -0.189  1.00  0.00           H  
HETATM   56  H29 UNL     1       3.743   1.479  -2.500  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.939  -0.946   1.568  1.00  0.00           H  
HETATM   58  H31 UNL     1       3.962  -2.366   0.542  1.00  0.00           H  
HETATM   59  H32 UNL     1       1.896  -1.474   2.407  1.00  0.00           H  
HETATM   60  H33 UNL     1       1.942  -2.928   1.360  1.00  0.00           H  
HETATM   61  H34 UNL     1       1.011  -2.995  -0.436  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   12
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    7   35
CONECT    6   36
CONECT    7    8   37   38
CONECT    8    9   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   26   44
CONECT   12   13   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   17   26
CONECT   16   50   51   52
CONECT   17   18   19   24
CONECT   18   53
CONECT   19   20   23   23
CONECT   20   21   21   54
CONECT   21   22   55
CONECT   22   23
CONECT   23   56
CONECT   24   25   57   58
CONECT   25   26   59   60
CONECT   26   27
CONECT   27   61
END

HMDB0257711
     RDKit          3D
(8R,9R,10S,13S,14R)-17-(Furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,1...
 61 65  0  0  0  0  0  0  0  0999 V2000
    2.6178    0.0188    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.1315    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.3296    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    1.0886   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.1611    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -0.3305   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -1.3856    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -1.1672    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -1.3813   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.9305   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    0.2143   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.2017    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.0866    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.7813    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4322    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.7764   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.4486    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    0.1432    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    0.6152    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.4693    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    1.4143   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    0.6005   -1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.1110   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    1.8030    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.8208   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.3550   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    0.1915   -2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.9846    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.2369    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.8170    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.8598   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    2.0822    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    1.0430   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.9386   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.0794    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.4693   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -2.1504    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.8339   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -1.9799    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.9446   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -2.4921   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -0.6132   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.7978   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    1.1543   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0207    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.3611    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.9242    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.0077    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.7073    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -1.9540    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -2.6407    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.9223   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.8227    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    2.0642    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405    1.9270   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.5814   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.6224    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    1.8932    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    2.3445   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    2.3915   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -0.5916   -2.4774 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
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 15  1  0
 23 19  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₄

Average Molecular Weight

374.521

Monoisotopic Molecular Weight

374.245709575

IUPAC Name

14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,11,14-triol

Traditional Name

14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,11,14-triol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CCC2(O)C1=COC=C1

InChI Identifier

InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3

InChI Key

AEAPORIZZWBIEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 17-furanylsteroids and derivatives. These are steroidal compounds having a furanyl group linked to the steroid backbone at the C17 position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

17-furanylsteroids and derivatives

Direct Parent

17-furanylsteroids and derivatives

Alternative Parents

Substituents

17-furanylsteroid skeleton
Androgen-skeleton
Androstane-skeleton
17-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
3-hydroxysteroid
Heteroaromatic compound
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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)

Source

Exogenous

Exogenous (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	2.86	ALOGPS
logP	2.91	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.1 m³·mol⁻¹	ChemAxon
Polarizability	42.39 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]-	226.354	30932474
DeepCCS	[M+Na]+	202.644	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rostafuroxin	CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CCC2(O)C1=COC=C1	3045.0	Standard non polar	33892256
Rostafuroxin	CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CCC2(O)C1=COC=C1	3045.1	Standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rostafuroxin,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O	3308.8	Semi standard non polar	33892256
Rostafuroxin,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O	3093.3	Standard non polar	33892256
Rostafuroxin,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O	3559.2	Standard polar	33892256
Rostafuroxin,1TMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O	3294.4	Semi standard non polar	33892256
Rostafuroxin,1TMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O	3049.1	Standard non polar	33892256
Rostafuroxin,1TMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O	3548.4	Standard polar	33892256
Rostafuroxin,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O	3289.7	Semi standard non polar	33892256
Rostafuroxin,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O	3102.5	Standard non polar	33892256
Rostafuroxin,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O	3519.7	Standard polar	33892256
Rostafuroxin,2TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O[Si](C)(C)C	3296.0	Semi standard non polar	33892256
Rostafuroxin,2TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O[Si](C)(C)C	3101.5	Standard non polar	33892256
Rostafuroxin,2TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O[Si](C)(C)C	3509.9	Standard polar	33892256
Rostafuroxin,2TMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O[Si](C)(C)C	3306.4	Semi standard non polar	33892256
Rostafuroxin,2TMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O[Si](C)(C)C	3096.3	Standard non polar	33892256
Rostafuroxin,2TMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)(C3=COC=C3)CCC12O[Si](C)(C)C	3515.5	Standard polar	33892256
Rostafuroxin,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O	3568.4	Semi standard non polar	33892256
Rostafuroxin,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O	3383.0	Standard non polar	33892256
Rostafuroxin,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O	3705.3	Standard polar	33892256
Rostafuroxin,1TBDMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O	3550.1	Semi standard non polar	33892256
Rostafuroxin,1TBDMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O	3347.9	Standard non polar	33892256
Rostafuroxin,1TBDMS,isomer #3	CC12CCC(O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O	3687.8	Standard polar	33892256
Rostafuroxin,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O	3783.5	Semi standard non polar	33892256
Rostafuroxin,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O	3616.3	Standard non polar	33892256
Rostafuroxin,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O	3726.4	Standard polar	33892256
Rostafuroxin,2TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O[Si](C)(C)C(C)(C)C	3795.9	Semi standard non polar	33892256
Rostafuroxin,2TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O[Si](C)(C)C(C)(C)C	3615.5	Standard non polar	33892256
Rostafuroxin,2TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O)(C3=COC=C3)CCC12O[Si](C)(C)C(C)(C)C	3720.8	Standard polar	33892256
Rostafuroxin,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O[Si](C)(C)C(C)(C)C	3951.5	Semi standard non polar	33892256
Rostafuroxin,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O[Si](C)(C)C(C)(C)C	3776.4	Standard non polar	33892256
Rostafuroxin,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)(C3=COC=C3)CCC12O[Si](C)(C)C(C)(C)C	3635.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rostafuroxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-2219000000-ef4cddafa029bae84b05	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rostafuroxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rostafuroxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rostafuroxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rostafuroxin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rostafuroxin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rostafuroxin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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

13983591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rostafuroxin

METLIN ID

Not Available

PubChem Compound

19695974

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 Rostafuroxin (HMDB0257312)

MOL for HMDB0257312 (Rostafuroxin)

3D MOL for HMDB0257312 (Rostafuroxin)

3D SDF for HMDB0257312 (Rostafuroxin)

3D-SDF for HMDB0257312 (Rostafuroxin)

PDB for HMDB0257312 (Rostafuroxin)

3D PDB for HMDB0257312 (Rostafuroxin)

SMILES for HMDB0257312 (Rostafuroxin)

INCHI for HMDB0257312 (Rostafuroxin)

Structure for HMDB0257312 (Rostafuroxin)

3D Structure for HMDB0257312 (Rostafuroxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra