Hmdb loader

Showing metabocard for 1-Hydroxyphenanthrene (HMDB0059797)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-04 20:26:26 UTC
Update Date2023-02-21 17:29:24 UTC
HMDB IDHMDB0059797
Secondary Accession Numbers
  • HMDB59797
Metabolite Identification
Common Name1-Hydroxyphenanthrene
Description1-Hydroxyphenanthrene, also known as 1-phenanthrenol, belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 1-Hydroxyphenanthrene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Hydroxyphenanthrene exists in all living organisms, ranging from bacteria to humans. 1-Hydroxyphenanthrene is a potentially toxic compound. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
Structure
Data?1677000564
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059797 (1-Hydroxyphenanthrene)


  Mrv1652305261923512D          

 15 17  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059797 (1-Hydroxyphenanthrene)

HMDB0059797
     RDKit          3D
1-Hydroxyphenanthrene
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.4115    1.7277    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    0.5861   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -0.6505   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.7619   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.6964   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.4769   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    0.6641   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    1.9136    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    2.0565    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.9022    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    1.0490    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.0563    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.2836   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.4639   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -0.3589   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    1.6253   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.7235   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -2.7183   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -2.6209   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    2.7617    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    3.0325    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    2.0308    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.0740    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -2.1556   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -2.4569   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  2  1  0
 15 10  1  0
 15  6  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0059797 (1-Hydroxyphenanthrene)


  Mrv1652305261923512D          

 15 17  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059797

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC2=C1C=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H

> <INCHI_KEY>
GTBXZWADMKOZQJ-UHFFFAOYSA-N

> <FORMULA>
C14H10O

> <MOLECULAR_WEIGHT>
194.2286

> <EXACT_MASS>
194.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.357780346490827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthren-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.6486340076666663

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.56592429246752

> <JCHEM_PKA_STRONGEST_BASIC>
-5.596229125769853

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.93930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxyphenanthrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059797 (1-Hydroxyphenanthrene)

HMDB0059797
     RDKit          3D
1-Hydroxyphenanthrene
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.4115    1.7277    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    0.5861   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -0.6505   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.7619   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.6964   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.4769   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    0.6641   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    1.9136    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    2.0565    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.9022    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    1.0490    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.0563    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.2836   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.4639   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -0.3589   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    1.6253   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.7235   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -2.7183   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -2.6209   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    2.7617    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    3.0325    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    2.0308    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.0740    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -2.1556   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -2.4569   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  2  1  0
 15 10  1  0
 15  6  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0059797 (1-Hydroxyphenanthrene)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    6    7                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    3   14                                                       
CONECT    8    9   10                                                       
CONECT    9    8   13                                                       
CONECT   10    4    8   11                                                  
CONECT   11    5   10   12                                                  
CONECT   12    6   11   13                                                  
CONECT   13    9   12   14                                                  
CONECT   14    7   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
Download

3D PDB for HMDB0059797 (1-Hydroxyphenanthrene)

COMPND    HMDB0059797
HETATM    1  O1  UNL     1      -3.412   1.728   0.007  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.636   0.586  -0.087  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.223  -0.651  -0.223  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.428  -1.762  -0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.028  -1.696  -0.272  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.460  -0.477  -0.138  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.242   0.664  -0.045  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.658   1.914   0.092  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.713   2.057   0.140  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.453   0.902   0.044  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.826   1.049   0.092  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.646  -0.056   0.004  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.060  -1.284  -0.131  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.677  -1.464  -0.183  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.891  -0.359  -0.093  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.415   1.625  -0.028  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.300  -0.724  -0.256  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.936  -2.718  -0.419  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.550  -2.621  -0.351  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.302   2.762   0.160  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.193   3.033   0.248  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.299   2.031   0.201  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.736   0.074   0.043  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.728  -2.156  -0.201  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.368  -2.457  -0.288  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3    3    7
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
END
Download

SMILES for HMDB0059797 (1-Hydroxyphenanthrene)

OC1=CC=CC2=C1C=CC1=CC=CC=C21
Download

INCHI for HMDB0059797 (1-Hydroxyphenanthrene)

InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-PhenanthrenolChEBI
1-HydroxyphenanthreneChEBI
Chemical FormulaC14H10O
Average Molecular Weight194.2286
Monoisotopic Molecular Weight194.073164942
IUPAC Namephenanthren-1-ol
Traditional Name1-hydroxyphenanthrene
CAS Registry NumberNot Available
SMILES
OC1=CC=CC2=C1C=CC1=CC=CC=C21
InChI Identifier
InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H
InChI KeyGTBXZWADMKOZQJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassPhenanthrols
Direct ParentPhenanthrols
Alternative Parents
Substituents
  • Phenanthrol
  • 1-naphthol
  • Naphthalene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial application
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
PropertyValueSource
Water Solubility0.0072 g/LALOGPS
logP4.15ALOGPS
logP3.65ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.57ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.94 m³·mol⁻¹ChemAxon
Polarizability21.36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.87331661259
DarkChem[M-H]-140.34531661259
DeepCCS[M-2H]-167.1430932474
DeepCCS[M+Na]+142.67930932474
AllCCS[M+H]+141.732859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-144.132859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-HydroxyphenanthreneOC1=CC=CC2=C1C=CC1=CC=CC=C213109.2Standard polar33892256
1-HydroxyphenanthreneOC1=CC=CC2=C1C=CC1=CC=CC=C212018.6Standard non polar33892256
1-HydroxyphenanthreneOC1=CC=CC2=C1C=CC1=CC=CC=C212147.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Hydroxyphenanthrene,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1C=CC1=CC=CC=C122147.7Semi standard non polar33892256
1-Hydroxyphenanthrene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C=CC1=CC=CC=C122364.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxyphenanthrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-0900000000-b331cc0785ae2cd69f062017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxyphenanthrene GC-MS (1 TMS) - 70eV, Positivesplash10-0g4i-9780000000-2d267b2d0939fee12b162017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxyphenanthrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxyphenanthrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kf-2900000000-b0f535e13822fda811972014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 10V, Positive-QTOFsplash10-0002-0900000000-2f646c0a5bbb5cf2f0be2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 20V, Positive-QTOFsplash10-0002-0900000000-f2dc8d627b1f2598181b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 40V, Positive-QTOFsplash10-0fr2-1900000000-a78916ff2fff0b83cfe22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 10V, Negative-QTOFsplash10-0006-0900000000-9169c82deb2dce647b592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 20V, Negative-QTOFsplash10-0006-0900000000-9169c82deb2dce647b592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 40V, Negative-QTOFsplash10-0006-1900000000-8f4b234849fe6eb550512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 10V, Positive-QTOFsplash10-0002-0900000000-27ce7a0a54d46fbd9a752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 20V, Positive-QTOFsplash10-0002-0900000000-27ce7a0a54d46fbd9a752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 40V, Positive-QTOFsplash10-0gb9-0900000000-e10cede2ea39b5e367ae2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 10V, Negative-QTOFsplash10-0006-0900000000-8d1a6691fd9f5b8c101f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 20V, Negative-QTOFsplash10-0006-0900000000-8d1a6691fd9f5b8c101f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyphenanthrene 40V, Negative-QTOFsplash10-0006-0900000000-60f1805237ca1cb006c72021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0000844 (0.0000786-0.0000914) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.0000867 (0.0000768-0.0000984) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00058-0.0104 umol/mmol creatinineAdult (>18 years old)MaleWorkers in coking plants 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 IDNot Available
KEGG Compound IDC11432
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Hydroxyphenanthrene
METLIN IDNot Available
PubChem Compound98490
PDB IDNot Available
ChEBI ID27528
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029784
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. HemK methyltransferase family member 1
General function:
Not Available
Specific function:
N5-glutamine methyltransferase responsible for the methylation of the GGQ triplet of the mitochondrial translation release factor MTRF1L.
Gene Name:
HEMK1
Uniprot ID:
Q9Y5R4
Molecular weight:
Not Available
Reactions
1-Hydroxyphenanthrene + CH3-R → 1-Methoxyphenanthrene + Rdetails
Enzyme Details
2. Methyltransferase-like protein 2B
General function:
Not Available
Specific function:
Probable methyltransferase (By similarity).
Gene Name:
METTL2B
Uniprot ID:
Q6P1Q9
Molecular weight:
Not Available
Reactions
1-Hydroxyphenanthrene + CH3-R → 1-Methoxyphenanthrene + Rdetails
Enzyme Details
3. Methyltransferase-like protein 6
General function:
Not Available
Specific function:
Probable methyltransferase (By similarity).
Gene Name:
METTL6
Uniprot ID:
Q8TCB7
Molecular weight:
Not Available
Reactions
1-Hydroxyphenanthrene + CH3-R → 1-Methoxyphenanthrene + Rdetails
Enzyme Details
4. Uncharacterized methyltransferase WBSCR22
General function:
Not Available
Specific function:
Methyltransferase that may act on DNA.
Gene Name:
WBSCR22
Uniprot ID:
O43709
Molecular weight:
Not Available
Reactions
1-Hydroxyphenanthrene + CH3-R → 1-Methoxyphenanthrene + Rdetails