Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 14:35:51 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242367

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol

Description

6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-5,6,7,8-tetrahydronaphthalen-2-ol belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Based on a literature review very few articles have been published on 6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-5,6,7,8-tetrahydronaphthalen-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1rs,2rs)-2-(4-hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol 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


  Mrv1652308302116452D          

 40 42  0  0  0  0            999 V2000
   -2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791    2.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END

HMDB0242367
     RDKit          3D
(1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulf...
 81 83  0  0  0  0  0  0  0  0999 V2000
   -2.5815    0.5858    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.2107    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.4912    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596    0.4573    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175    0.1768    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -0.9765    2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5225   -1.2120    3.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -1.8818    2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.6630    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.5202    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.3153    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -1.5455   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -2.2918   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -1.6892   -2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.4713   -3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -0.3153   -2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    0.4345   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -0.1708   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.5628    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.6169   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.2618   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.2695   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    2.0081   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    2.0065   -3.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.6212   -2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.1741   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.7220   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    0.4700   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    1.6186   -0.5552 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.6155    1.6141   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    1.4434    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039   -0.0005    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -0.1811    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068   -1.5277    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -1.6076    3.2145 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183   -1.6390    0.9308 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -2.6841    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -3.8502    2.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -2.7792    0.8741 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -2.6641    3.1038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.6544    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.0933    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    1.6099    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.4007    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    0.9251    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2517   -1.6717    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4436   -2.8065    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.4367    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -2.0404    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -1.3783    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -3.1662    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -2.7946   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -3.3692   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -2.7471   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    0.1483   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.5200   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.6213    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3391   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.2793   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    2.3621    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    0.7608    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.8350   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.2419   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.4903   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.0667   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.5526   -4.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.9211   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    2.7356   -3.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.7322   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.8019   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.4253   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.0455   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.5423   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.5834   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.6514    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    2.1662    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    1.5790    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -0.6907    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872   -0.1433   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    0.5863    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    0.0633    2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 19  2  1  0
  9  3  1  0
 18 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1652308302116452D          

 40 42  0  0  0  0            999 V2000
   -2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791    2.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242367

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC2=C(C=CC(O)=C2)C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H41F5O3S/c1-29(24-11-13-25(37)14-12-24)19-17-23-22-26(38)15-16-27(23)28(29)10-7-5-3-2-4-6-8-20-40(39)21-9-18-30(32,33)31(34,35)36/h11-16,22,28,37-38H,2-10,17-21H2,1H3

> <INCHI_KEY>
FSMUFBPBKQSSHZ-UHFFFAOYSA-N

> <FORMULA>
C31H41F5O3S

> <MOLECULAR_WEIGHT>
588.72

> <EXACT_MASS>
588.269657169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.307410553040484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-5,6,7,8-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.365579119333331

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.547257753522528

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.939332085457806

> <JCHEM_PKA_STRONGEST_BASIC>
-5.451364442935959

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
152.05299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-7,8-dihydro-5H-naphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242367
     RDKit          3D
(1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulf...
 81 83  0  0  0  0  0  0  0  0999 V2000
   -2.5815    0.5858    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.2107    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.4912    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596    0.4573    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175    0.1768    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -0.9765    2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5225   -1.2120    3.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -1.8818    2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.6630    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.5202    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.3153    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -1.5455   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -2.2918   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -1.6892   -2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.4713   -3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -0.3153   -2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    0.4345   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -0.1708   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.5628    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.6169   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.2618   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.2695   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    2.0081   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    2.0065   -3.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.6212   -2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.1741   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.7220   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    0.4700   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    1.6186   -0.5552 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.6155    1.6141   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    1.4434    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039   -0.0005    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -0.1811    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068   -1.5277    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -1.6076    3.2145 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183   -1.6390    0.9308 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -2.6841    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -3.8502    2.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -2.7792    0.8741 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -2.6641    3.1038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.6544    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.0933    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    1.6099    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.4007    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    0.9251    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2517   -1.6717    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4436   -2.8065    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.4367    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -2.0404    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -1.3783    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -3.1662    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -2.7946   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -3.3692   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -2.7471   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    0.1483   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.5200   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.6213    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3391   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.2793   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    2.3621    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    0.7608    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.8350   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.2419   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.4903   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.0667   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.5526   -4.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.9211   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    2.7356   -3.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.7322   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.8019   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.4253   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.0455   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.5423   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.5834   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.6514    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    2.1662    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    1.5790    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -0.6907    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872   -0.1433   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    0.5863    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    0.0633    2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 19  2  1  0
  9  3  1  0
 18 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0      -4.345   1.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       9.336  -0.770   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0      17.338  -2.310   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      16.774  -0.206   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      15.234  -2.874   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      15.440   0.564   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      13.900  -2.104   0.000  0.00  0.00           F+0
HETATM   29  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.325   1.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.841   0.912   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.831   2.092   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.304   3.539   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.788   3.807   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.798   2.627   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.294   4.719   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   28                                             
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29    6   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31    5                                                       
CONECT   33   31                                                            
CONECT   34    2   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0242367
HETATM    1  C1  UNL     1      -2.582   0.586   2.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.277  -0.211   1.331  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.660  -0.491   1.833  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.660   0.457   1.615  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.918   0.177   2.090  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.241  -0.976   2.763  1.00  0.00           C  
HETATM    7  O1  UNL     1      -8.523  -1.212   3.221  1.00  0.00           O  
HETATM    8  C7  UNL     1      -6.218  -1.882   2.954  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.919  -1.663   2.500  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.606  -1.520   1.057  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.348  -2.315   0.045  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.339  -1.546  -0.755  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.249  -2.292  -1.520  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.203  -1.689  -2.306  1.00  0.00           C  
HETATM   15  O2  UNL     1      -7.086  -2.471  -3.048  1.00  0.00           O  
HETATM   16  C14 UNL     1      -6.242  -0.315  -2.326  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.358   0.435  -1.582  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.403  -0.171  -0.794  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.416   0.563   0.041  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.146   0.617  -0.782  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.992   1.262  -0.121  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.261   1.270  -1.037  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.012   2.008  -2.294  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.172   2.007  -3.210  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.443   2.621  -2.848  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.266   2.174  -1.726  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.704   0.722  -1.779  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.515   0.470  -0.525  1.00  0.00           C  
HETATM   29  S1  UNL     1       5.900   1.619  -0.555  1.00  0.00           S  
HETATM   30  O3  UNL     1       6.615   1.614  -1.873  1.00  0.00           O  
HETATM   31  C27 UNL     1       6.955   1.443   0.864  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.504  -0.001   0.853  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.393  -0.181   2.037  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.007  -1.528   2.074  1.00  0.00           C  
HETATM   35  F1  UNL     1       9.820  -1.608   3.215  1.00  0.00           F  
HETATM   36  F2  UNL     1       9.818  -1.639   0.931  1.00  0.00           F  
HETATM   37  C31 UNL     1       8.057  -2.684   2.062  1.00  0.00           C  
HETATM   38  F3  UNL     1       8.843  -3.850   2.120  1.00  0.00           F  
HETATM   39  F4  UNL     1       7.340  -2.779   0.874  1.00  0.00           F  
HETATM   40  F5  UNL     1       7.167  -2.664   3.104  1.00  0.00           F  
HETATM   41  H1  UNL     1      -3.261   0.654   3.283  1.00  0.00           H  
HETATM   42  H2  UNL     1      -1.669   0.093   2.800  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.435   1.610   2.042  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.452   1.401   1.093  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.699   0.925   1.916  1.00  0.00           H  
HETATM   46  H6  UNL     1      -9.252  -1.672   2.711  1.00  0.00           H  
HETATM   47  H7  UNL     1      -6.444  -2.807   3.485  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.189  -2.437   2.715  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.417  -2.040   2.029  1.00  0.00           H  
HETATM   50  H10 UNL     1      -1.568  -1.378   0.646  1.00  0.00           H  
HETATM   51  H11 UNL     1      -3.847  -3.166   0.525  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.633  -2.795  -0.695  1.00  0.00           H  
HETATM   53  H13 UNL     1      -5.211  -3.369  -1.500  1.00  0.00           H  
HETATM   54  H14 UNL     1      -7.969  -2.747  -2.606  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.004   0.148  -2.955  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.385   1.520  -1.594  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.700   1.621   0.228  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.868  -0.339  -1.223  1.00  0.00           H  
HETATM   59  H19 UNL     1      -2.425   1.279  -1.658  1.00  0.00           H  
HETATM   60  H20 UNL     1      -1.167   2.362   0.064  1.00  0.00           H  
HETATM   61  H21 UNL     1      -0.616   0.761   0.789  1.00  0.00           H  
HETATM   62  H22 UNL     1       0.987   1.835  -0.418  1.00  0.00           H  
HETATM   63  H23 UNL     1       0.551   0.242  -1.264  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.843   1.490  -2.853  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.328   3.067  -2.095  1.00  0.00           H  
HETATM   66  H26 UNL     1       0.827   2.553  -4.170  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.285   0.921  -3.539  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.133   2.736  -3.757  1.00  0.00           H  
HETATM   69  H29 UNL     1       2.212   3.732  -2.645  1.00  0.00           H  
HETATM   70  H30 UNL     1       4.257   2.802  -1.843  1.00  0.00           H  
HETATM   71  H31 UNL     1       3.006   2.425  -0.699  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.852   0.045  -1.906  1.00  0.00           H  
HETATM   73  H33 UNL     1       4.403   0.542  -2.636  1.00  0.00           H  
HETATM   74  H34 UNL     1       4.863  -0.583  -0.547  1.00  0.00           H  
HETATM   75  H35 UNL     1       3.871   0.651   0.372  1.00  0.00           H  
HETATM   76  H36 UNL     1       7.773   2.166   0.783  1.00  0.00           H  
HETATM   77  H37 UNL     1       6.318   1.579   1.768  1.00  0.00           H  
HETATM   78  H38 UNL     1       6.618  -0.691   0.974  1.00  0.00           H  
HETATM   79  H39 UNL     1       7.987  -0.143  -0.115  1.00  0.00           H  
HETATM   80  H40 UNL     1       9.213   0.586   1.933  1.00  0.00           H  
HETATM   81  H41 UNL     1       7.818   0.063   2.974  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   10   19
CONECT    3    4    4    9
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7    8
CONECT    7   46
CONECT    8    9    9   47
CONECT    9   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   13   18
CONECT   13   14   53
CONECT   14   15   16   16
CONECT   15   54
CONECT   16   17   55
CONECT   17   18   18   56
CONECT   18   19
CONECT   19   20   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30   30   31
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34   80   81
CONECT   34   35   36   37
CONECT   37   38   39   40
END

HMDB0242367
     RDKit          3D
(1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulf...
 81 83  0  0  0  0  0  0  0  0999 V2000
   -2.5815    0.5858    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.2107    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.4912    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596    0.4573    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175    0.1768    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -0.9765    2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5225   -1.2120    3.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -1.8818    2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.6630    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.5202    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.3153    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -1.5455   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -2.2918   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -1.6892   -2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.4713   -3.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -0.3153   -2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    0.4345   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -0.1708   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.5628    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.6169   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.2618   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.2695   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    2.0081   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    2.0065   -3.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.6212   -2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.1741   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.7220   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    0.4700   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    1.6186   -0.5552 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.6155    1.6141   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    1.4434    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039   -0.0005    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -0.1811    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068   -1.5277    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -1.6076    3.2145 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183   -1.6390    0.9308 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -2.6841    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -3.8502    2.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -2.7792    0.8741 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -2.6641    3.1038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.6544    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.0933    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    1.6099    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.4007    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    0.9251    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2517   -1.6717    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4436   -2.8065    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.4367    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -2.0404    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -1.3783    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -3.1662    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -2.7946   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -3.3692   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -2.7471   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    0.1483   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.5200   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.6213    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3391   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.2793   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    2.3621    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    0.7608    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.8350   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.2419   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.4903   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.0667   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.5526   -4.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.9211   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    2.7356   -3.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.7322   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.8019   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.4253   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.0455   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.5423   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.5834   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.6514    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    2.1662    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    1.5790    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -0.6907    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872   -0.1433   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    0.5863    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    0.0633    2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 19  2  1  0
  9  3  1  0
 18 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(4-Hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentanesulphinyl)nonyl]-5,6,7,8-tetrahydronaphthalen-2-ol	Generator
(1Rs,2Rs)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulphinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol	Generator

Chemical Formula

C₃₁H₄₁F₅O₃S

Average Molecular Weight

588.72

Monoisotopic Molecular Weight

588.269657169

IUPAC Name

6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-5,6,7,8-tetrahydronaphthalen-2-ol

Traditional Name

6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-7,8-dihydro-5H-naphthalen-2-ol

CAS Registry Number

Not Available

SMILES

CC1(CCC2=C(C=CC(O)=C2)C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H41F5O3S/c1-29(24-11-13-25(37)14-12-24)19-17-23-22-26(38)15-16-27(23)28(29)10-7-5-3-2-4-6-8-20-40(39)21-9-18-30(32,33)31(34,35)36/h11-16,22,28,37-38H,2-10,17-21H2,1H3

InChI Key

FSMUFBPBKQSSHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfoxide
Sulfinyl compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Alkyl halide
Alkyl fluoride
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	7	ALOGPS
logP	8.37	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	152.05 m³·mol⁻¹	ChemAxon
Polarizability	61.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	236.391	30932474
DeepCCS	[M-H]-	233.581	30932474
DeepCCS	[M-2H]-	267.385	30932474
DeepCCS	[M+Na]+	243.888	30932474
AllCCS	[M+H]+	233.0	32859911
AllCCS	[M+H-H2O]+	232.0	32859911
AllCCS	[M+NH4]+	233.9	32859911
AllCCS	[M+Na]+	234.1	32859911
AllCCS	[M-H]-	226.2	32859911
AllCCS	[M+Na-2H]-	229.4	32859911
AllCCS	[M+HCOO]-	233.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol	CC1(CCC2=C(C=CC(O)=C2)C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C1=CC=C(O)C=C1	3256.1	Standard polar	33892256
(1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol	CC1(CCC2=C(C=CC(O)=C2)C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C1=CC=C(O)C=C1	4004.7	Standard non polar	33892256
(1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol	CC1(CCC2=C(C=CC(O)=C2)C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C1=CC=C(O)C=C1	3955.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol 10V, Positive-QTOF	splash10-000i-0000390000-fa9cc8bc8a784e258b23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol 20V, Positive-QTOF	splash10-0zfr-0691360000-016bc40799736ec2411c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol 40V, Positive-QTOF	splash10-0pb9-1972000000-6772835ca67e370ee8b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol 10V, Negative-QTOF	splash10-000i-0000090000-45093c1843537b17d269	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol 20V, Negative-QTOF	splash10-002r-0001590000-3c10cf0f543b7204d4bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol 40V, Negative-QTOF	splash10-004i-0209510000-7e3c8fbda646e9ecca4c	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

14425525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol (HMDB0242367)

MOL for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

3D MOL for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

3D SDF for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

3D-SDF for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

PDB for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

3D PDB for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

SMILES for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

INCHI for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

Structure for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

3D Structure for HMDB0242367 ((1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulfinylnonyl)-1,2,3,4-tetrahydronaphth-6-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra