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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:53:38 UTC

Update Date

2023-02-21 17:29:52 UTC

HMDB ID

HMDB0060323

Secondary Accession Numbers

HMDB60323

Metabolite Identification

Common Name

1-Methoxyphenanthrene

Description

1-Methoxyphenanthrene belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. 1-Methoxyphenanthrene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methoxyphenanthrene exists in all living organisms, ranging from bacteria to humans. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060323
     RDKit          3D
1-Methoxyphenanthrene
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.4753   -0.7396    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -0.9514    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0359    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    1.3652    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    2.3017    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    1.9296    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.6087    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.3373   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -1.6666   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -2.0157   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -1.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.4782   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -0.5508   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.7807   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    1.1529    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.2353   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.7124   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -0.0500   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.2915    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.6767    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.3215    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    2.6780    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -2.3897   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -3.0498   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -2.5461   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -0.8706   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    1.4767   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.1973    0.2137 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  3  1  0
 16 11  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END


  Mrv0541 05161317532D          

 16 18  0  0  0  0            999 V2000
    0.4934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060323

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3

> <INCHI_KEY>
ONMKCYMMGBIVPT-UHFFFAOYSA-N

> <FORMULA>
C15H12O

> <MOLECULAR_WEIGHT>
208.2552

> <EXACT_MASS>
208.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.400075985950316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxyphenanthrene

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.7945280636666663

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848302638781472

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
65.42160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxyphenanthrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060323
     RDKit          3D
1-Methoxyphenanthrene
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.4753   -0.7396    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -0.9514    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0359    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    1.3652    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    2.3017    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    1.9296    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.6087    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.3373   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -1.6666   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -2.0157   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -1.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.4782   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -0.5508   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.7807   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    1.1529    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.2353   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.7124   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -0.0500   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.2915    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.6767    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.3215    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    2.6780    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -2.3897   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -3.0498   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -2.5461   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -0.8706   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    1.4767   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.1973    0.2137 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  3  1  0
 16 11  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       0.921   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    4   13                                                       
CONECT    8    4   15                                                       
CONECT    9   10   11                                                       
CONECT   10    9   14                                                       
CONECT   11    5    9   12                                                  
CONECT   12    6   11   13                                                  
CONECT   13    7   12   14                                                  
CONECT   14   10   13   15                                                  
CONECT   15    8   14   16                                                  
CONECT   16    1   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0060323
HETATM    1  C1  UNL     1       4.475  -0.740   0.124  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.099  -0.951   0.019  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.144   0.036   0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.411   1.365   0.339  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.416   2.302   0.430  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.074   1.930   0.303  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.207   0.609   0.086  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.811  -0.337  -0.006  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.491  -1.667  -0.227  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.829  -2.016  -0.349  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.852  -1.111  -0.264  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.177  -1.478  -0.390  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.196  -0.551  -0.300  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.910   0.781  -0.081  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.581   1.153   0.045  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.555   0.235  -0.042  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.993  -1.712  -0.043  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.783  -0.050  -0.696  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.758  -0.292   1.102  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.454   1.677   0.441  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.662   3.322   0.600  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.694   2.678   0.378  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.290  -2.390  -0.296  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.095  -3.050  -0.522  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.380  -2.546  -0.564  1.00  0.00           H  
HETATM   26  H10 UNL     1      -5.234  -0.871  -0.404  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.726   1.477  -0.017  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.424   2.197   0.214  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   16
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   15   16   16   28
END

HMDB0060323
     RDKit          3D
1-Methoxyphenanthrene
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.4753   -0.7396    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -0.9514    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0359    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    1.3652    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    2.3017    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    1.9296    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.6087    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.3373   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -1.6666   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -2.0157   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -1.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.4782   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -0.5508   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.7807   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    1.1529    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.2353   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.7124   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -0.0500   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.2915    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.6767    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.3215    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    2.6780    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -2.3897   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -3.0498   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -2.5461   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -0.8706   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    1.4767   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.1973    0.2137 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  3  1  0
 16 11  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 1-phenanthryl ether	ChEBI

Chemical Formula

C₁₅H₁₂O

Average Molecular Weight

208.2552

Monoisotopic Molecular Weight

208.088815006

IUPAC Name

1-methoxyphenanthrene

Traditional Name

1-methoxyphenanthrene

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C=CC1=CC=CC=C21

InChI Identifier

InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3

InChI Key

ONMKCYMMGBIVPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phenanthrenes (CHEBI:27753 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060323)

Source

Exogenous

Exogenous (HMDB: HMDB0060323)

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
Water Solubility	0.00038 g/L	ALOGPS
logP	4.63	ALOGPS
logP	3.79	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.42 m³·mol⁻¹	ChemAxon
Polarizability	23.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.184	31661259
DarkChem	[M-H]-	148.781	31661259
DeepCCS	[M-2H]-	172.203	30932474
DeepCCS	[M+Na]+	147.742	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	140.7	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.33 minutes	32390414
Predicted by Siyang on May 30, 2022	19.0324 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2553.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	678.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	272.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	416.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	843.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	926.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1481.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	742.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1956.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	531.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	656.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	524.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	27.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxyphenanthrene	COC1=CC=CC2=C1C=CC1=CC=CC=C21	2866.5	Standard polar	33892256
1-Methoxyphenanthrene	COC1=CC=CC2=C1C=CC1=CC=CC=C21	1937.5	Standard non polar	33892256
1-Methoxyphenanthrene	COC1=CC=CC2=C1C=CC1=CC=CC=C21	2131.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphenanthrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0940000000-3956e7d00896ed1f5faf	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphenanthrene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphenanthrene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 10V, Positive-QTOF	splash10-0a4i-0090000000-f71e83c63cac27236538	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 20V, Positive-QTOF	splash10-0a4i-0190000000-0dc23c1d18e9f7be3996	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 40V, Positive-QTOF	splash10-0ufr-1900000000-3535d81e1dcf998ae900	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 10V, Negative-QTOF	splash10-0a4i-0090000000-3507e9a4407963d515a4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 20V, Negative-QTOF	splash10-0a4i-0090000000-0631d0304371bb679618	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 40V, Negative-QTOF	splash10-056r-1930000000-23a39ab5080c4b955eac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 10V, Positive-QTOF	splash10-0a4i-0090000000-8612e9d1ae62a0584c69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 20V, Positive-QTOF	splash10-0a4i-0090000000-8612e9d1ae62a0584c69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 40V, Positive-QTOF	splash10-0ufr-0910000000-6238871bc03be240b607	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 10V, Negative-QTOF	splash10-0a4i-0090000000-6f338bc15297bc0a0a65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 20V, Negative-QTOF	splash10-0a4i-0090000000-6f338bc15297bc0a0a65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphenanthrene 40V, Negative-QTOF	splash10-004i-0900000000-0f0691e58e30d061d62d	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

C11433

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

43547

PDB ID

Not Available

ChEBI ID

27753

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

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 + R	details

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 + R	details

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 + R	details

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 + R	details

Showing metabocard for 1-Methoxyphenanthrene (HMDB0060323)

MOL for HMDB0060323 (1-Methoxyphenanthrene)

3D MOL for HMDB0060323 (1-Methoxyphenanthrene)

3D SDF for HMDB0060323 (1-Methoxyphenanthrene)

3D-SDF for HMDB0060323 (1-Methoxyphenanthrene)

PDB for HMDB0060323 (1-Methoxyphenanthrene)

3D PDB for HMDB0060323 (1-Methoxyphenanthrene)

SMILES for HMDB0060323 (1-Methoxyphenanthrene)

INCHI for HMDB0060323 (1-Methoxyphenanthrene)

Structure for HMDB0060323 (1-Methoxyphenanthrene)

3D Structure for HMDB0060323 (1-Methoxyphenanthrene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions