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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:40:42 UTC

Update Date

2021-09-26 23:09:39 UTC

HMDB ID

HMDB0255109

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Demethyl Mifepristone

Description

N-Demethyl Mifepristone belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Based on a literature review a significant number of articles have been published on N-Demethyl Mifepristone. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-demethyl mifepristone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Demethyl Mifepristone 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


  Mrv1652309112116412D          

 31 35  0  0  0  0            999 V2000
   -1.5115   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    0.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  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
  7  8  1  0  0  0  0
  4  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  2  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  END

HMDB0255109
     RDKit          3D
N-Demethyl Mifepristone
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.1980   -4.5403    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -3.7372    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -3.0970   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.3406   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -3.2312   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.4575   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -0.3194   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.0019   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.0406   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.3040   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    3.4512   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    3.4932    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    4.6177    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    4.5991    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    5.3109    2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    3.7001    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    2.3538    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    2.2748    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    1.1409    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.1201    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.2422   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.0634   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.1119   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -0.5785   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -0.7546   -1.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -1.2489   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.8881    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.7172    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.2537   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.3054    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.7728    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -4.8642    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -3.9655    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -5.4013    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -4.0854   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -1.1222   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -1.9920   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.5262   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -0.7072   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.4263    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.7435   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.3053   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    2.5011    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7454    3.2045   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    5.5191    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    3.5661    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    4.2690    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.5863    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.1149    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -0.2502    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.4253   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    0.1289   -2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -0.5179   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.5071   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -0.5053    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -2.1651    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.2610    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.9646    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -1.0107   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -2.2159   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.1338    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -2.7945    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -1.8412    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
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 22 23  1  0
 23 24  2  0
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 27 28  2  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 30  4  1  0
 30  8  1  0
 19  9  1  0
 28 21  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
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 13 46  1  0
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 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
M  END


  Mrv1652309112116412D          

 31 35  0  0  0  0            999 V2000
   -1.5115   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    0.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  7 21  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255109

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=CC=C(C=C1)C1CC2(C)C(CCC2(O)C#CC)C2CCC3=CC(=O)CCC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3

> <INCHI_KEY>
IBLXOBHABOVXDY-UHFFFAOYSA-N

> <FORMULA>
C28H33NO2

> <MOLECULAR_WEIGHT>
415.577

> <EXACT_MASS>
415.251129307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.92595101048915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-15-methyl-17-[4-(methylamino)phenyl]-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.498021921000001

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.02645311122126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865694258438694

> <JCHEM_PKA_STRONGEST_BASIC>
4.639266250965435

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
128.34609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-15-methyl-17-[4-(methylamino)phenyl]-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255109
     RDKit          3D
N-Demethyl Mifepristone
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.1980   -4.5403    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -3.7372    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -3.0970   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.3406   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -3.2312   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.4575   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -0.3194   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.0019   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.0406   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.3040   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    3.4512   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    3.4932    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    4.6177    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    4.5991    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    5.3109    2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    3.7001    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    2.3538    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    2.2748    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    1.1409    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.1201    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.2422   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.0634   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.1119   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -0.5785   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -0.7546   -1.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -1.2489   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.8881    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.7172    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.2537   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.3054    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.7728    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -4.8642    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -3.9655    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -5.4013    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -4.0854   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -1.1222   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -1.9920   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.5262   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -0.7072   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.4263    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.7435   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.3053   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    2.5011    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    4.3537   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    3.2045   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    5.5191    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    3.5661    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    4.2690    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.5863    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.1149    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -0.2502    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.4253   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    0.1289   -2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -0.5179   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.5071   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -0.5053    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -2.1651    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.2610    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.9646    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -1.0107   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -2.2159   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.1338    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -2.7945    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -1.8412    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  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  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 30  4  1  0
 30  8  1  0
 19  9  1  0
 28 21  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  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      -2.821  -4.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.306  -4.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.767  -2.755   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.237  -0.129   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.752  -0.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.276  -1.849   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.283  -3.026   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.745   0.777   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.261   0.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8   31                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    4    9   30                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    7   11                                                  
CONECT   22   10   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30    8                                                            
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0255109
HETATM    1  C1  UNL     1      -5.198  -4.540   1.353  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.214  -3.737   0.602  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.402  -3.097  -0.016  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.404  -2.341  -0.772  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.515  -3.231  -1.321  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.068  -1.458  -1.834  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.552  -0.319  -0.961  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.368   0.002  -0.127  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.455   1.041  -0.754  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.232   2.304  -0.847  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.275   3.451  -1.106  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.377   3.493   0.058  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.245   4.618   0.735  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.674   4.599   1.898  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.461   5.311   2.884  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.833   3.700   1.812  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.588   2.354   1.226  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.348   2.275   0.445  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.216   1.141   0.028  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.469  -0.120   0.388  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.851  -0.242  -0.113  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.231   0.063  -1.390  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.556  -0.112  -1.734  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.500  -0.579  -0.849  1.00  0.00           C  
HETATM   25  N1  UNL     1       5.870  -0.755  -1.222  1.00  0.00           N  
HETATM   26  C23 UNL     1       6.842  -1.249  -0.270  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.129  -0.888   0.435  1.00  0.00           C  
HETATM   28  C25 UNL     1       2.804  -0.717   0.795  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.287  -1.254  -0.324  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.705  -1.305   0.121  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.819  -1.773   1.557  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.719  -4.864   2.300  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.121  -3.965   1.569  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.475  -5.401   0.738  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.928  -4.085  -1.534  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.319  -1.122  -2.551  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.929  -1.992  -2.280  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.952   0.526  -1.549  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.355  -0.707  -0.310  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.720   0.426   0.836  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.158   0.744  -1.793  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.953   2.305  -1.678  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.705   2.501   0.137  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.870   4.354  -1.246  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.745   3.204  -2.052  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.777   5.519   0.468  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.216   3.566   2.849  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.630   4.269   1.278  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.561   1.586   2.028  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.496   2.115   0.624  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.417  -0.250   1.478  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.483   0.425  -2.066  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.859   0.129  -2.743  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.131  -0.518  -2.183  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.760  -1.507  -0.835  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.080  -0.505   0.515  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.442  -2.165   0.253  1.00  0.00           H  
HETATM   58  H27 UNL     1       4.856  -1.261   1.162  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.523  -0.965   1.810  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.251  -1.011  -1.402  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.252  -2.216  -0.183  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.256  -1.134   2.240  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.398  -2.794   1.612  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.900  -1.841   1.812  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    6   30
CONECT    5   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   30   40
CONECT    9   10   19   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   13   18
CONECT   13   14   46
CONECT   14   15   15   16
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   29   51
CONECT   21   22   22   28
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25   27
CONECT   25   26   54
CONECT   26   55   56   57
CONECT   27   28   28   58
CONECT   28   59
CONECT   29   30   60   61
CONECT   30   31
CONECT   31   62   63   64
END

HMDB0255109
     RDKit          3D
N-Demethyl Mifepristone
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.1980   -4.5403    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -3.7372    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -3.0970   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.3406   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -3.2312   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.4575   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -0.3194   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.0019   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.0406   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.3040   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    3.4512   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    3.4932    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    4.6177    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    4.5991    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    5.3109    2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    3.7001    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    2.3538    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    2.2748    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    1.1409    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.1201    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.2422   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.0634   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.1119   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -0.5785   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -0.7546   -1.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -1.2489   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.8881    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.7172    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.2537   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.3054    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.7728    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -4.8642    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -3.9655    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -5.4013    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -4.0854   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -1.1222   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -1.9920   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.5262   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -0.7072   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.4263    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.7435   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.3053   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    2.5011    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    4.3537   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    3.2045   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    5.5191    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    3.5661    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    4.2690    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.5863    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.1149    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -0.2502    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.4253   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    0.1289   -2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -0.5179   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.5071   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -0.5053    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -2.1651    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.2610    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.9646    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -1.0107   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -2.2159   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.1338    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -2.7945    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -1.8412    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  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  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 30  4  1  0
 30  8  1  0
 19  9  1  0
 28 21  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃NO₂

Average Molecular Weight

415.577

Monoisotopic Molecular Weight

415.251129307

IUPAC Name

14-hydroxy-15-methyl-17-[4-(methylamino)phenyl]-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

Traditional Name

14-hydroxy-15-methyl-17-[4-(methylamino)phenyl]-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(C=C1)C1CC2(C)C(CCC2(O)C#CC)C2CCC3=CC(=O)CCC3=C12

InChI Identifier

InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3

InChI Key

IBLXOBHABOVXDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Phenylalkylamine
Aniline or substituted anilines
Cyclohexenone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Ynone
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Secondary amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.21	ALOGPS
logP	4.5	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	4.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.35 m³·mol⁻¹	ChemAxon
Polarizability	48.93 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]-	229.357	30932474
DeepCCS	[M+Na]+	204.585	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	207.4	32859911
AllCCS	[M+Na]+	208.0	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	210.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Demethyl Mifepristone	CNC1=CC=C(C=C1)C1CC2(C)C(CCC2(O)C#CC)C2CCC3=CC(=O)CCC3=C12	5845.9	Standard polar	33892256
N-Demethyl Mifepristone	CNC1=CC=C(C=C1)C1CC2(C)C(CCC2(O)C#CC)C2CCC3=CC(=O)CCC3=C12	3951.8	Standard non polar	33892256
N-Demethyl Mifepristone	CNC1=CC=C(C=C1)C1CC2(C)C(CCC2(O)C#CC)C2CCC3=CC(=O)CCC3=C12	4112.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Demethyl Mifepristone,2TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(NC)C=C3)CC21C	3876.0	Semi standard non polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(NC)C=C3)CC21C	3908.7	Standard non polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(NC)C=C3)CC21C	4196.4	Standard polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #2	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	3990.0	Semi standard non polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #2	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	3959.6	Standard non polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #2	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	4056.6	Standard polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #3	CC#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	3921.0	Semi standard non polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #3	CC#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	4002.5	Standard non polar	33892256
N-Demethyl Mifepristone,2TMS,isomer #3	CC#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	4176.2	Standard polar	33892256
N-Demethyl Mifepristone,3TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	3960.4	Semi standard non polar	33892256
N-Demethyl Mifepristone,3TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	4011.0	Standard non polar	33892256
N-Demethyl Mifepristone,3TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C)C=C3)CC21C	4031.0	Standard polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(NC)C=C3)CC21C	4366.8	Semi standard non polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(NC)C=C3)CC21C	4418.5	Standard non polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(NC)C=C3)CC21C	4353.2	Standard polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #2	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4440.7	Semi standard non polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #2	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4493.2	Standard non polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #2	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4246.1	Standard polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #3	CC#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4367.2	Semi standard non polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #3	CC#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4512.1	Standard non polar	33892256
N-Demethyl Mifepristone,2TBDMS,isomer #3	CC#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4373.0	Standard polar	33892256
N-Demethyl Mifepristone,3TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4583.6	Semi standard non polar	33892256
N-Demethyl Mifepristone,3TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4718.6	Standard non polar	33892256
N-Demethyl Mifepristone,3TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)[Si](C)(C)C(C)(C)C)C=C3)CC21C	4230.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9j-0359100000-397ca3f50494c7366bb9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Demethyl Mifepristone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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

10619403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13605509

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 N-Demethyl Mifepristone (HMDB0255109)

MOL for HMDB0255109 (N-Demethyl Mifepristone)

3D MOL for HMDB0255109 (N-Demethyl Mifepristone)

3D SDF for HMDB0255109 (N-Demethyl Mifepristone)

3D-SDF for HMDB0255109 (N-Demethyl Mifepristone)

PDB for HMDB0255109 (N-Demethyl Mifepristone)

3D PDB for HMDB0255109 (N-Demethyl Mifepristone)

SMILES for HMDB0255109 (N-Demethyl Mifepristone)

INCHI for HMDB0255109 (N-Demethyl Mifepristone)

Structure for HMDB0255109 (N-Demethyl Mifepristone)

3D Structure for HMDB0255109 (N-Demethyl Mifepristone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra