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Showing metabocard for Dictamnine (HMDB0251209)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:32:23 UTC
Update Date2021-09-26 23:03:04 UTC
HMDB IDHMDB0251209
Secondary Accession NumbersNone
Metabolite Identification
Common NameDictamnine
DescriptionDictamnine belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Dictamnine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Dictamnine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dictamnine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dictamnine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251209 (Dictamnine)


  Mrv0541 08291401032D          

 15 17  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251209 (Dictamnine)

HMDB0251209
     RDKit          3D
Dictamnine
 24 26  0  0  0  0  0  0  0  0999 V2000
    2.0776   -2.0226   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.9132   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.0240   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.2349   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.3276   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.5553   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -0.6231   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.4854    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    0.6748    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.7524    0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.9704    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.9365    1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7423    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.5821    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.0762    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.2565    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.9030   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.9206   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.0238   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -2.4084   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.7804   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.2309    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    3.3955    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.1468   -0.1204 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  3  1  0
  9  4  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0251209 (Dictamnine)


  Mrv0541 08291401032D          

 15 17  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251209

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=COC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

> <INCHI_KEY>
WIONIXOBNMDJFJ-UHFFFAOYSA-N

> <FORMULA>
C12H9NO2

> <MOLECULAR_WEIGHT>
199.2054

> <EXACT_MASS>
199.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.465312670034333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxyfuro[2,3-b]quinoline

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.4998146613333327

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0115499310052356

> <JCHEM_POLAR_SURFACE_AREA>
35.260000000000005

> <JCHEM_REFRACTIVITY>
55.236200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dictamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251209 (Dictamnine)

HMDB0251209
     RDKit          3D
Dictamnine
 24 26  0  0  0  0  0  0  0  0999 V2000
    2.0776   -2.0226   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.9132   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.0240   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.2349   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.3276   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.5553   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -0.6231   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.4854    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    0.6748    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.7524    0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.9704    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.9365    1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7423    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.5821    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.0762    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.2565    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.9030   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.9206   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.0238   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -2.4084   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.7804   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.2309    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    3.3955    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.1468   -0.1204 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  3  1  0
  9  4  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0251209 (Dictamnine)

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3   10                                                       
CONECT    6    7    9                                                       
CONECT    7    6   15                                                       
CONECT    8    4   10   11                                                  
CONECT    9    6   11   12                                                  
CONECT   10    5    8   13                                                  
CONECT   11    8    9   14                                                  
CONECT   12    9   13   15                                                  
CONECT   13   10   12                                                       
CONECT   14    1   11                                                       
CONECT   15    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0251209 (Dictamnine)

COMPND    HMDB0251209
HETATM    1  C1  UNL     1       2.078  -2.023  -0.450  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.460  -0.913  -1.072  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.642  -0.024  -0.396  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.729  -0.235  -0.307  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.337  -1.328  -0.880  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.696  -1.555  -0.802  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.454  -0.623  -0.111  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.881   0.485   0.477  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.502   0.675   0.374  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.907   1.752   0.939  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.421   1.970   0.861  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.179   2.936   1.332  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.435   2.742   1.013  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.509   1.582   0.290  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.230   1.076   0.184  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.680  -2.257   0.537  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.177  -1.903  -0.381  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.909  -2.921  -1.105  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.723  -2.024  -1.404  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.191  -2.408  -1.246  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.536  -0.780  -0.034  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.443   1.231   1.024  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.268   3.396   1.280  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.410   1.147  -0.120  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5    9
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13
CONECT   13   14   14   23
CONECT   14   15   24
END
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SMILES for HMDB0251209 (Dictamnine)

COC1=C2C=COC2=NC2=CC=CC=C12
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INCHI for HMDB0251209 (Dictamnine)

InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-methoxyfuro[23-b]QuinolineChEMBL
DictamineChEMBL, MeSH
4-methoxyfuro(2,3-b)QuinolineMeSH
Chemical FormulaC12H9NO2
Average Molecular Weight199.2054
Monoisotopic Molecular Weight199.063328537
IUPAC Name4-methoxyfuro[2,3-b]quinoline
Traditional Namedictamine
CAS Registry NumberNot Available
SMILES
COC1=C2C=COC2=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3
InChI KeyWIONIXOBNMDJFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassFuranoquinolines
Direct ParentFuranoquinolines
Alternative Parents
Substituents
  • Furanoquinoline
  • Furopyridine
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Oxacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.78ALOGPS
logP2.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)3.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.26 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.24 m³·mol⁻¹ChemAxon
Polarizability20.47 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
DeepCCS[M-2H]-175.7430932474
DeepCCS[M+Na]+151.27830932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+145.332859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-142.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DictamnineCOC1=C2C=COC2=NC2=CC=CC=C122572.0Standard polar33892256
DictamnineCOC1=C2C=COC2=NC2=CC=CC=C121842.6Standard non polar33892256
DictamnineCOC1=C2C=COC2=NC2=CC=CC=C121978.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dictamnine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-0900000000-072b856200222c8d01312021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dictamnine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dictamnine 20V, Positive-QTOFsplash10-0f79-0950000000-61a806bd0e9b7d6881452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dictamnine 10V, Positive-QTOFsplash10-0udi-0190000000-6876e7ccfa4e8d41dbc02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dictamnine 40V, Positive-QTOFsplash10-004i-0900000000-b8d64ef0fc66a9c9819d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 10V, Positive-QTOFsplash10-0udi-0090000000-0cde04c46eb7f9e5c76d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 20V, Positive-QTOFsplash10-0udi-0090000000-11d35fc084ae76547ff42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 40V, Positive-QTOFsplash10-0ff0-0910000000-be0f3a1eaf0d887d176f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 10V, Negative-QTOFsplash10-0002-0900000000-82f07b36ca0fcbe879442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 20V, Negative-QTOFsplash10-0002-0900000000-96480e0710e2f31565ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 40V, Negative-QTOFsplash10-001i-0900000000-fcb782692dc251c8feb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 10V, Negative-QTOFsplash10-0002-0900000000-57f642a9b1b9aed9bd5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 20V, Negative-QTOFsplash10-0002-0900000000-57f642a9b1b9aed9bd5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 40V, Negative-QTOFsplash10-014i-0900000000-c5ebe34a280d867d17672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 10V, Positive-QTOFsplash10-0udi-0090000000-9b133ffd69fbc0c82dc92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 20V, Positive-QTOFsplash10-0udi-0090000000-9b133ffd69fbc0c82dc92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictamnine 40V, Positive-QTOFsplash10-0udi-0490000000-e6a776b0fbea8cfb970c2021-10-12Wishart LabView Spectrum
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 IDC00002151
Chemspider ID61397
KEGG Compound IDC10660
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]