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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:44:56 UTC

Update Date

2021-09-26 23:15:08 UTC

HMDB ID

HMDB0258326

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Skepinone-L

Description

Skepinone-L belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review a significant number of articles have been published on Skepinone-L. This compound has been identified in human blood as reported by (PMID: 31557052 ). Skepinone-l is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Skepinone-L 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

  Mrv1652309112121452D          

 31 34  0  0  0  0            999 V2000
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3311   -2.0274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.7035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -2.5137    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  1 21  1  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0258326
     RDKit          3D
Skepinone-L
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.7878    2.6853    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    1.5754    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    1.4650    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    2.5752    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    2.5737    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.5054    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.5482    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.5222    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079   -0.7284    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -1.7182    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681   -1.4667    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0972   -2.4244    0.4713 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -0.2108   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    0.7500   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    1.9702   -0.7351 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.4196   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.3988   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.8607   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.5086    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.8254    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.6850    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -1.1750    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.1670    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153    0.6404    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.2957   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    0.4680   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    1.1228    1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -0.5234   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071   -1.4754    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    1.0316    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.5289    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.3881    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    3.4128    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    2.5297   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.9974    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -2.6908    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -0.0025   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.4497   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.5838   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.6408   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.2968    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -2.5783    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -2.7508   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -1.8973   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -1.0768    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -0.7926   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3328    1.2412   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2344    0.5026    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331   -1.0296   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540   -0.0231   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4734   -2.4041    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.0899    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 23 30  1  0
 30 31  2  0
 31  2  1  0
 17  3  1  0
 31 20  1  0
 14  8  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

  Mrv1652309112121452D          

 31 34  0  0  0  0            999 V2000
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3311   -2.0274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.7035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -2.5137    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  1 21  1  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258326

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COC1=CC2=C(CCC3=C(C=CC(NC4=C(F)C=C(F)C=C4)=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2

> <INCHI_KEY>
HXMGCTFLLWPVFM-UHFFFAOYSA-N

> <FORMULA>
C24H21F2NO4

> <MOLECULAR_WEIGHT>
425.432

> <EXACT_MASS>
425.143864486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.60755827141956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-[(2,4-difluorophenyl)amino]-5-(2,3-dihydroxypropoxy)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.242937157666668

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425936456538

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6243072981461

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9594047487356575

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
112.55069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[(2,4-difluorophenyl)amino]-5-(2,3-dihydroxypropoxy)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258326
     RDKit          3D
Skepinone-L
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.7878    2.6853    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    1.5754    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    1.4650    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    2.5752    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    2.5737    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.5054    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.5482    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.5222    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079   -0.7284    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -1.7182    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681   -1.4667    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0972   -2.4244    0.4713 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -0.2108   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    0.7500   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    1.9702   -0.7351 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.4196   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.3988   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.8607   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.5086    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.8254    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.6850    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -1.1750    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.1670    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153    0.6404    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.2957   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    0.4680   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    1.1228    1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -0.5234   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071   -1.4754    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    1.0316    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.5289    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.3881    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    3.4128    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    2.5297   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.9974    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -2.6908    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -0.0025   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.4497   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.5838   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.6408   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.2968    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -2.5783    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -2.7508   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -1.8973   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -1.0768    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -0.7926   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3328    1.2412   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2344    0.5026    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331   -1.0296   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540   -0.0231   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4734   -2.4041    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.0899    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 23 30  1  0
 30 31  2  0
 31  2  1  0
 17  3  1  0
 31 20  1  0
 14  8  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  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       6.330   1.749   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.870   1.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.830   0.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.488  -0.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.617  -2.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.088  -1.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.431  -0.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.302   0.999   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.902   0.405   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.031  -0.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.503  -0.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.632  -1.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.289  -2.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.818  -3.191   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.689  -2.143   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      17.418  -3.784   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      15.846   1.313   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0       7.100  -1.625   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.100  -3.165   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.713  -0.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.370   0.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.898   0.999   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.770  -0.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.112  -1.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.584  -2.004   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.983  -2.597   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.512  -2.143   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.617  -3.191   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.089  -2.737   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.218  -3.784   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.274  -4.692   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17   11                                                            
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20    1   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0258326
HETATM    1  O1  UNL     1      -0.788   2.685   0.990  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.338   1.575   0.607  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.116   1.465   0.421  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.777   2.575   0.894  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.147   2.574   0.768  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.845   1.505   0.191  1.00  0.00           C  
HETATM    7  N1  UNL     1       5.247   1.548   0.038  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.176   0.522   0.136  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.908  -0.728   0.624  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.883  -1.718   0.737  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.168  -1.467   0.358  1.00  0.00           C  
HETATM   12  F1  UNL     1       9.097  -2.424   0.471  1.00  0.00           F  
HETATM   13  C10 UNL     1       8.455  -0.211  -0.134  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.500   0.750  -0.243  1.00  0.00           C  
HETATM   15  F2  UNL     1       7.837   1.970  -0.735  1.00  0.00           F  
HETATM   16  C12 UNL     1       3.146   0.420  -0.268  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.771   0.399  -0.152  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.187  -0.861  -0.704  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.247  -1.509   0.292  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.088  -0.825   0.258  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.135  -1.685   0.067  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.415  -1.175   0.018  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.705   0.167   0.152  1.00  0.00           C  
HETATM   24  O2  UNL     1      -5.015   0.640   0.096  1.00  0.00           O  
HETATM   25  C20 UNL     1      -6.053  -0.296  -0.104  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.373   0.468  -0.126  1.00  0.00           C  
HETATM   27  O3  UNL     1      -7.529   1.123   1.093  1.00  0.00           O  
HETATM   28  C22 UNL     1      -8.488  -0.523  -0.391  1.00  0.00           C  
HETATM   29  O4  UNL     1      -8.507  -1.475   0.602  1.00  0.00           O  
HETATM   30  C23 UNL     1      -2.634   1.032   0.346  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.346   0.529   0.397  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.221   3.388   1.335  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.732   3.413   1.118  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.620   2.530  -0.186  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.940  -0.997   0.960  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.609  -2.691   1.130  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.460  -0.002  -0.434  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.574  -0.450  -0.751  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.979  -1.584  -0.932  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.619  -0.641  -1.630  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.693  -1.297   1.308  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.125  -2.578   0.132  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.953  -2.751  -0.043  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.229  -1.897  -0.137  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.078  -1.077   0.671  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.875  -0.793  -1.070  1.00  0.00           H  
HETATM   47  H16 UNL     1      -7.333   1.241  -0.914  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.234   0.503   1.805  1.00  0.00           H  
HETATM   49  H18 UNL     1      -8.233  -1.030  -1.348  1.00  0.00           H  
HETATM   50  H19 UNL     1      -9.454  -0.023  -0.521  1.00  0.00           H  
HETATM   51  H20 UNL     1      -8.473  -2.404   0.248  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.800   2.090   0.457  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   17
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   16
CONECT    7    8   34
CONECT    8    9    9   14
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   13
CONECT   13   14   14   37
CONECT   14   15
CONECT   16   17   17   38
CONECT   17   18
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   21   21   31
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   30
CONECT   24   25
CONECT   25   26   45   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49   50
CONECT   29   51
CONECT   30   31   31   52
END

HMDB0258326
     RDKit          3D
Skepinone-L
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.7878    2.6853    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    1.5754    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    1.4650    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    2.5752    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    2.5737    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.5054    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.5482    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.5222    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079   -0.7284    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -1.7182    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681   -1.4667    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0972   -2.4244    0.4713 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -0.2108   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    0.7500   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    1.9702   -0.7351 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.4196   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.3988   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.8607   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.5086    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.8254    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.6850    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -1.1750    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.1670    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153    0.6404    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.2957   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    0.4680   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    1.1228    1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -0.5234   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071   -1.4754    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    1.0316    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.5289    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.3881    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    3.4128    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    2.5297   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.9974    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -2.6908    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -0.0025   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.4497   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.5838   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.6408   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.2968    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -2.5783    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -2.7508   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -1.8973   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -1.0768    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -0.7926   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3328    1.2412   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2344    0.5026    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331   -1.0296   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540   -0.0231   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4734   -2.4041    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.0899    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 23 30  1  0
 30 31  2  0
 31  2  1  0
 17  3  1  0
 31 20  1  0
 14  8  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁F₂NO₄

Average Molecular Weight

425.432

Monoisotopic Molecular Weight

425.143864486

IUPAC Name

13-[(2,4-difluorophenyl)amino]-5-(2,3-dihydroxypropoxy)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

Traditional Name

13-[(2,4-difluorophenyl)amino]-5-(2,3-dihydroxypropoxy)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

CAS Registry Number

Not Available

SMILES

OCC(O)COC1=CC2=C(CCC3=C(C=CC(NC4=C(F)C=C(F)C=C4)=C3)C2=O)C=C1

InChI Identifier

InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2

InChI Key

HXMGCTFLLWPVFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Aniline or substituted anilines
Aryl ketone
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Primary aromatic amine
1,2-diol
Secondary alcohol
Ketone
Secondary amine
Ether
Organonitrogen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organofluoride
Organohalogen compound
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)

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	3.86	ALOGPS
logP	4.24	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-0.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.55 m³·mol⁻¹	ChemAxon
Polarizability	43.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.224	30932474
DeepCCS	[M-H]-	203.866	30932474
DeepCCS	[M-2H]-	236.871	30932474
DeepCCS	[M+Na]+	212.317	30932474
AllCCS	[M+H]+	199.6	32859911
AllCCS	[M+H-H2O]+	197.3	32859911
AllCCS	[M+NH4]+	201.7	32859911
AllCCS	[M+Na]+	202.3	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Skepinone-L	OCC(O)COC1=CC2=C(CCC3=C(C=CC(NC4=C(F)C=C(F)C=C4)=C3)C2=O)C=C1	5167.0	Standard polar	33892256
Skepinone-L	OCC(O)COC1=CC2=C(CCC3=C(C=CC(NC4=C(F)C=C(F)C=C4)=C3)C2=O)C=C1	3584.0	Standard non polar	33892256
Skepinone-L	OCC(O)COC1=CC2=C(CCC3=C(C=CC(NC4=C(F)C=C(F)C=C4)=C3)C2=O)C=C1	3856.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Skepinone-L,3TMS,isomer #1	C[Si](C)(C)OCC(COC1=CC=C2CCC3=CC(N(C4=CC=C(F)C=C4F)[Si](C)(C)C)=CC=C3C(=O)C2=C1)O[Si](C)(C)C	3539.1	Semi standard non polar	33892256
Skepinone-L,3TMS,isomer #1	C[Si](C)(C)OCC(COC1=CC=C2CCC3=CC(N(C4=CC=C(F)C=C4F)[Si](C)(C)C)=CC=C3C(=O)C2=C1)O[Si](C)(C)C	3506.5	Standard non polar	33892256
Skepinone-L,3TMS,isomer #1	C[Si](C)(C)OCC(COC1=CC=C2CCC3=CC(N(C4=CC=C(F)C=C4F)[Si](C)(C)C)=CC=C3C(=O)C2=C1)O[Si](C)(C)C	3841.3	Standard polar	33892256
Skepinone-L,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC1=CC=C2CCC3=CC(N(C4=CC=C(F)C=C4F)[Si](C)(C)C(C)(C)C)=CC=C3C(=O)C2=C1)O[Si](C)(C)C(C)(C)C	4146.4	Semi standard non polar	33892256
Skepinone-L,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC1=CC=C2CCC3=CC(N(C4=CC=C(F)C=C4F)[Si](C)(C)C(C)(C)C)=CC=C3C(=O)C2=C1)O[Si](C)(C)C(C)(C)C	4101.0	Standard non polar	33892256
Skepinone-L,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC1=CC=C2CCC3=CC(N(C4=CC=C(F)C=C4F)[Si](C)(C)C(C)(C)C)=CC=C3C(=O)C2=C1)O[Si](C)(C)C(C)(C)C	4009.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmi-6019300000-0361575e3568ce4b99bf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skepinone-L 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

30922931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75110012

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 Skepinone-L (HMDB0258326)

MOL for HMDB0258326 (Skepinone-L)

3D MOL for HMDB0258326 (Skepinone-L)

3D SDF for HMDB0258326 (Skepinone-L)

3D-SDF for HMDB0258326 (Skepinone-L)

PDB for HMDB0258326 (Skepinone-L)

3D PDB for HMDB0258326 (Skepinone-L)

SMILES for HMDB0258326 (Skepinone-L)

INCHI for HMDB0258326 (Skepinone-L)

Structure for HMDB0258326 (Skepinone-L)

3D Structure for HMDB0258326 (Skepinone-L)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra