Hmdb loader

Showing metabocard for 5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin (HMDB0246788)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:48:01 UTC
Update Date2021-09-26 22:56:05 UTC
HMDB IDHMDB0246788
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin
Description5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin, also known as 5-fhdpat, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-fluoro-8-hydroxy-2-(dipropylamino)tetralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

  Mrv1652309112101482D          

 19 20  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

HMDB0246788
     RDKit          3D
5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin
 43 44  0  0  0  0  0  0  0  0999 V2000
   -2.7443    2.7825   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    1.5068   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    0.4607    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0416   -0.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.3584    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -2.3546   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -3.7201    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.8081   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.5707    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.3451    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.7100    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    0.4940    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.8711    2.4741 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.0889    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.4576   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.2436   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.6441   -2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.3358   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.5099   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    3.2424    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    2.6936   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    3.5231   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    1.0952   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    1.6781    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.4163    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    0.8670    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.3421    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -1.6095   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -2.3422   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -2.1344   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -3.7142    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -4.5325   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -3.7824    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.8802   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    0.8751    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.4817    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    1.2135    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.3950    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.2383    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.9138   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.5087   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.3712   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    1.3551   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19  8  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
M  END
Download

3D SDF for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

  Mrv1652309112101482D          

 19 20  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246788

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C1CCC2=C(F)C=CC(O)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3

> <INCHI_KEY>
FNKBVTBXFLSTPB-UHFFFAOYSA-N

> <FORMULA>
C16H24FNO

> <MOLECULAR_WEIGHT>
265.372

> <EXACT_MASS>
265.18419256

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.49035455335667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.3838081833485307

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.230849719273754

> <JCHEM_PKA_STRONGEST_BASIC>
10.413689099749156

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
77.67899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fhdpat

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

HMDB0246788
     RDKit          3D
5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin
 43 44  0  0  0  0  0  0  0  0999 V2000
   -2.7443    2.7825   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    1.5068   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    0.4607    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0416   -0.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.3584    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -2.3546   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -3.7201    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.8081   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.5707    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.3451    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.7100    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    0.4940    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.8711    2.4741 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.0889    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.4576   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.2436   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.6441   -2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.3358   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.5099   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    3.2424    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    2.6936   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    3.5231   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    1.0952   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    1.6781    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.4163    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    0.8670    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.3421    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -1.6095   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -2.3422   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -2.1344   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -3.7142    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -4.5325   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -3.7824    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.8802   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    0.8751    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.4817    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    1.2135    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.3950    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.2383    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.9138   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.5087   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.3712   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    1.3551   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19  8  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
M  END
Download

PDB for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   19  F   UNK     0      10.669 -12.320   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16    8                                                       
CONECT   18   15                                                            
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
Download

3D PDB for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

COMPND    HMDB0246788
HETATM    1  C1  UNL     1      -2.744   2.782  -0.562  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.431   1.507  -0.298  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.601   0.461   0.383  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.430   0.042  -0.304  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.105  -1.358   0.118  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.078  -2.355  -0.432  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.600  -3.720   0.062  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.219   0.808  -0.017  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.246   0.571   1.388  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.545   1.345   1.637  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.561   0.710   0.768  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.870   0.494   1.206  1.00  0.00           C  
HETATM   13  F1  UNL     1       4.212   0.871   2.474  1.00  0.00           F  
HETATM   14  C12 UNL     1       4.825  -0.089   0.405  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.441  -0.458  -0.864  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.131  -0.244  -1.308  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.824  -0.644  -2.605  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.178   0.336  -0.512  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.808   0.510  -1.053  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.264   3.242   0.320  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.041   2.694  -1.426  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.526   3.523  -0.948  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.760   1.095  -1.309  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.389   1.678   0.286  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.223  -0.416   0.680  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.271   0.867   1.396  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.237  -1.342   1.239  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.103  -1.610  -0.214  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.008  -2.342  -1.547  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.084  -2.134  -0.092  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.502  -3.714   0.020  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.067  -4.532  -0.531  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.902  -3.782   1.112  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.461   1.880  -0.076  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.497   0.875   2.106  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.531  -0.482   1.578  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.832   1.214   2.693  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.336   2.395   1.382  1.00  0.00           H  
HETATM   39  H20 UNL     1       5.834  -0.238   0.792  1.00  0.00           H  
HETATM   40  H21 UNL     1       5.188  -0.914  -1.499  1.00  0.00           H  
HETATM   41  H22 UNL     1       1.906  -0.509  -2.997  1.00  0.00           H  
HETATM   42  H23 UNL     1       0.460  -0.371  -1.649  1.00  0.00           H  
HETATM   43  H24 UNL     1       0.817   1.355  -1.805  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5    8
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7   31   32   33
CONECT    8    9   19   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   14   15   15   39
CONECT   15   16   40
CONECT   16   17   18   18
CONECT   17   41
CONECT   18   19
CONECT   19   42   43
END
Download

SMILES for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

CCCN(CCC)C1CCC2=C(F)C=CC(O)=C2C1
Download

INCHI for HMDB0246788 (5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin)

InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
5-FHDPATHMDB
Chemical FormulaC16H24FNO
Average Molecular Weight265.372
Monoisotopic Molecular Weight265.18419256
IUPAC Name7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol
Traditional Name5-fhdpat
CAS Registry NumberNot Available
SMILES
CCCN(CCC)C1CCC2=C(F)C=CC(O)=C2C1
InChI Identifier
InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3
InChI KeyFNKBVTBXFLSTPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • 4-fluorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Aryl fluoride
  • Aryl halide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4941
KEGG Compound IDC11698
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5122
PDB IDNot Available
ChEBI ID9847
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]