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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:26:59 UTC

Update Date

2021-09-26 23:05:11 UTC

HMDB ID

HMDB0252534

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Furazabol

Description

Furazabol belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review a small amount of articles have been published on Furazabol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Furazabol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Furazabol 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

HMDB0252534
     RDKit          3D
Furazabol
 54 58  0  0  0  0  0  0  0  0999 V2000
    2.4345   -1.7516    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.2714    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.4518    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.3191    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    2.3914    1.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    2.7796    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    2.0094   -0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.0541   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.1324   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.7721   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -1.2073   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.1296   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.2042    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.9474    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.2408    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.1587    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.0969    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.0375   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.1300   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.8100   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.4534    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    1.6140   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.3815    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.8762    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.3179    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -2.2027   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.0746    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -0.2592    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.0276   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.9904   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    1.2044   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.0960   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.5737   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.2775   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -2.1871   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.8455   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -1.1407    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.8498    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.8177    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    2.1794    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954    1.4739    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -1.2917    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.9782    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -2.0185    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.8968   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -1.0109   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.1496   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.6527    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -0.5871   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    1.3338   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    2.4402   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227    2.0542   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305   -0.0865    1.0767 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 10  2  1  0
 19 13  1  0
 14  2  1  0
 22 17  1  0
  8  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
M  END

  Mrv1652309112112272D          

 24 28  0  0  0  0            999 V2000
    6.0711    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    2.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    0.8337    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
  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 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
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252534

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CCC2C3CCC4CC5=NON=C5CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3

> <INCHI_KEY>
RGLLOUBXMOGLDQ-UHFFFAOYSA-N

> <FORMULA>
C20H30N2O2

> <MOLECULAR_WEIGHT>
330.472

> <EXACT_MASS>
330.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89345257335867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
2.9658172606666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5054804923007191

> <JCHEM_POLAR_SURFACE_AREA>
59.150000000000006

> <JCHEM_REFRACTIVITY>
93.0571

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252534
     RDKit          3D
Furazabol
 54 58  0  0  0  0  0  0  0  0999 V2000
    2.4345   -1.7516    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.2714    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.4518    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.3191    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    2.3914    1.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    2.7796    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    2.0094   -0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.0541   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.1324   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.7721   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -1.2073   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.1296   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.2042    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.9474    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.2408    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.1587    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.0969    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.0375   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.1300   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.8100   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.4534    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    1.6140   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.3815    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.8762    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.3179    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -2.2027   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.0746    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -0.2592    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.0276   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.9904   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    1.2044   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.0960   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.5737   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.2775   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2106   -1.1407    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.8498    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.8177    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8954    1.4739    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -1.2917    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.9782    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -2.0185    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.8968   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -1.0109   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.1496   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.6527    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -0.5871   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    1.3338   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    2.4402   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227    2.0542   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305   -0.0865    1.0767 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 10  2  1  0
 19 13  1  0
 14  2  1  0
 22 17  1  0
  8  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  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      11.333   0.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.788   1.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.694   0.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208   1.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.817   2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.911   3.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.396   3.318   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.692   4.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884   3.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.325   1.741   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.687   1.021   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.415   0.203   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.519   5.213   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.034   5.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.939   4.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.331   3.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.237   1.962   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.751   2.368   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.456   1.535   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       1.263   2.510   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.822   3.945   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.360   3.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.454   4.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.722   1.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15    5   17   24                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   15                                                       
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0252534
HETATM    1  C1  UNL     1       2.435  -1.752   0.502  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.999  -0.271   0.412  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.803   0.452   1.417  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.880   1.319   0.918  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.504   2.391   1.439  1.00  0.00           N  
HETATM    6  O1  UNL     1       5.398   2.780   0.585  1.00  0.00           O  
HETATM    7  N2  UNL     1       5.392   2.009  -0.482  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.447   1.084  -0.298  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.917  -0.054  -1.083  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.388   0.132  -0.990  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.774  -0.772  -2.048  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.381  -1.207  -1.639  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.172  -0.130  -0.745  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.508  -0.204   0.629  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.027   0.947   1.433  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.426   1.241   1.338  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.196   0.159   0.722  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.262  -1.097   1.538  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.627  -0.038  -0.690  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.472  -1.130  -1.188  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.837  -0.810  -0.560  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.604   0.453   0.297  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.809   1.614  -0.587  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.502   0.382   1.355  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.327  -1.876   1.143  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.610  -2.318   0.981  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.621  -2.203  -0.468  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.204   1.075   2.124  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.335  -0.259   2.137  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.195   0.028  -2.154  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.247  -0.990  -0.639  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.230   1.204  -1.204  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.615  -0.096  -2.940  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.420  -1.574  -2.388  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.290  -1.277  -2.541  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.335  -2.187  -1.161  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.235   0.845  -1.159  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.211  -1.141   1.095  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.631   1.850   1.128  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.245   0.818   2.535  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.556   2.179   0.762  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.895   1.474   2.341  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.314  -1.292   1.920  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.698  -0.978   2.514  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.006  -2.018   1.004  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.983   0.897  -1.233  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.579  -1.011  -2.306  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.154  -2.150  -1.021  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.169  -1.653   0.053  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.577  -0.587  -1.344  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.924   1.334  -1.677  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.109   2.440  -0.519  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.823   2.054  -0.337  1.00  0.00           H  
HETATM   54  H30 UNL     1      -5.331  -0.086   1.077  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   10   14
CONECT    3    4   28   29
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   30   31
CONECT   10   11   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   19   37
CONECT   14   15   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   19   22
CONECT   18   43   44   45
CONECT   19   20   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   24
CONECT   23   51   52   53
CONECT   24   54
END

HMDB0252534
     RDKit          3D
Furazabol
 54 58  0  0  0  0  0  0  0  0999 V2000
    2.4345   -1.7516    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.2714    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.4518    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.3191    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    2.3914    1.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    2.7796    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    2.0094   -0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.0541   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.1324   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.7721   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -1.2073   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.1296   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.2042    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.9474    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.2408    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.1587    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.0969    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.0375   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.1300   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.8100   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.4534    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    1.6140   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.3815    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.8762    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.3179    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -2.2027   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.0746    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -0.2592    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.0276   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.9904   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    1.2044   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.0960   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.5737   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.2775   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -2.1871   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.8455   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -1.1407    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.8498    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.8177    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    2.1794    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954    1.4739    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -1.2917    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.9782    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -2.0185    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.8968   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -1.0109   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.1496   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.6527    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -0.5871   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    1.3338   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    2.4402   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227    2.0542   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305   -0.0865    1.0767 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 10  2  1  0
 19 13  1  0
 14  2  1  0
 22 17  1  0
  8  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀N₂O₂

Average Molecular Weight

330.472

Monoisotopic Molecular Weight

330.230728214

IUPAC Name

2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

Traditional Name

2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

CAS Registry Number

Not Available

SMILES

CC1(O)CCC2C3CCC4CC5=NON=C5CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3

InChI Key

RGLLOUBXMOGLDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

17-hydroxysteroid
Hydroxysteroid
Estrane-skeleton
Heteroaromatic compound
Tertiary alcohol
Oxadiazole
Furazan
Cyclic alcohol
Azole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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 (HMDB: HMDB0252534)

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	4.3	ALOGPS
logP	2.97	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.06 m³·mol⁻¹	ChemAxon
Polarizability	37.89 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]-	210.956	30932474
DeepCCS	[M+Na]+	186.183	30932474
AllCCS	[M+H]+	183.0	32859911
AllCCS	[M+H-H2O]+	180.2	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.5	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furazabol	CC1(O)CCC2C3CCC4CC5=NON=C5CC4(C)C3CCC12C	3224.8	Standard polar	33892256
Furazabol	CC1(O)CCC2C3CCC4CC5=NON=C5CC4(C)C3CCC12C	2745.7	Standard non polar	33892256
Furazabol	CC1(O)CCC2C3CCC4CC5=NON=C5CC4(C)C3CCC12C	2919.7	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 - Furazabol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0459000000-071d263f4ccfa29ff93d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furazabol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furazabol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furazabol GC-MS (TBDMS_1_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 - Furazabol 10V, Positive-QTOF	splash10-03di-0009000000-9c9c12373e5019b5ba88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furazabol 20V, Positive-QTOF	splash10-03ec-2966000000-d162b295f2ef0af80086	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furazabol 40V, Positive-QTOF	splash10-014u-3930000000-b64926f53dee317b691e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furazabol 10V, Negative-QTOF	splash10-004i-0009000000-2e55ae093d940ddcc7bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furazabol 20V, Negative-QTOF	splash10-004i-0009000000-fdbcf428be0920e61947	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furazabol 40V, Negative-QTOF	splash10-01t9-0029000000-bbec845d92b1b39d806f	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

10669845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Furazabol

METLIN ID

Not Available

PubChem Compound

21917756

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 Furazabol (HMDB0252534)

MOL for HMDB0252534 (Furazabol)

3D MOL for HMDB0252534 (Furazabol)

3D SDF for HMDB0252534 (Furazabol)

3D-SDF for HMDB0252534 (Furazabol)

PDB for HMDB0252534 (Furazabol)

3D PDB for HMDB0252534 (Furazabol)

SMILES for HMDB0252534 (Furazabol)

INCHI for HMDB0252534 (Furazabol)

Structure for HMDB0252534 (Furazabol)

3D Structure for HMDB0252534 (Furazabol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra