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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:45:00 UTC

Update Date

2021-09-26 23:05:31 UTC

HMDB ID

HMDB0252734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glafenine

Description

glafenine, also known as glifan or exidol, belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. glafenine is a drug. glafenine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Glafenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glafenine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 05301410552D          

 26 28  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  2  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0252734
     RDKit          3D
Glafenine
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.7084   -0.1801   -1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -0.3022   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.3088   -0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -0.1834   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.2318   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.1182   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.8752   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    0.8021   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.4314    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -0.6116    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.7778    3.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -0.7661    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.5912    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.4216    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.1355    0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.5820    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -1.7052    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -2.1758    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -1.5028    1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.4014    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.2617   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    1.3893   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    2.2169   -1.7274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    1.8585   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    1.2355   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.1026    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.9413   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.8086   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -1.1914   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -0.4797   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    1.8853   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    0.7442   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381    0.2229    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.6118    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.9175    3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.9001    4.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.5464    3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.4212   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -2.2525    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.0718    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348   -0.1324   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.7505   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    1.6477   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  2  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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 14  9  1  0
 26 16  1  0
 26 20  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  END


  Mrv0541 05301410552D          

 26 28  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  2  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252734

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)

> <INCHI_KEY>
GWOFUCIGLDBNKM-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O4

> <MOLECULAR_WEIGHT>
372.802

> <EXACT_MASS>
372.087684749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10531918465474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate

> <JCHEM_LOGP>
4.157910932999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.53076164457162

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.618291922066224

> <JCHEM_PKA_STRONGEST_BASIC>
6.4124317964337205

> <JCHEM_POLAR_SURFACE_AREA>
91.68000000000002

> <JCHEM_REFRACTIVITY>
97.55039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glafenine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252734
     RDKit          3D
Glafenine
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.7084   -0.1801   -1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -0.3022   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.3088   -0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -0.1834   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.2318   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.1182   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.8752   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    0.8021   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.4314    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -0.6116    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.7778    3.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -0.7661    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.5912    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.4216    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.1355    0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.5820    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -1.7052    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -2.1758    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -1.5028    1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.4014    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.2617   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    1.3893   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    2.2169   -1.7274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    1.8585   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    1.2355   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.1026    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.9413   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.8086   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -1.1914   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -0.4797   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    1.8853   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    0.7442   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381    0.2229    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.6118    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.9175    3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.9001    4.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.5464    3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.4212   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -2.2525    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.0718    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348   -0.1324   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.7505   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    1.6477   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  2  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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 14  9  1  0
 26 16  1  0
 26 20  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 30-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-14         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       2.667  16.940   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0       5.335  12.320   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       1.334  10.010   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7    8   17                                                       
CONECT    8    7   21                                                       
CONECT    9   12   18                                                       
CONECT   10   13   23                                                       
CONECT   11   13   26                                                       
CONECT   12    5    9   20                                                  
CONECT   13   10   11   24                                                  
CONECT   14    6   17   18                                                  
CONECT   15    3   16   19                                                  
CONECT   16    4   15   22                                                  
CONECT   17    7   14   22                                                  
CONECT   18    9   14   21                                                  
CONECT   19   15   25   26                                                  
CONECT   20   12                                                            
CONECT   21    8   18                                                       
CONECT   22   16   17                                                       
CONECT   23   10                                                            
CONECT   24   13                                                            
CONECT   25   19                                                            
CONECT   26   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252734
HETATM    1  O1  UNL     1      -0.708  -0.180  -1.470  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.526  -0.302  -0.548  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.878  -0.309  -0.961  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.228  -0.183  -2.332  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.754  -0.232  -2.384  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.207  -0.118  -3.696  1.00  0.00           O  
HETATM    7  C4  UNL     1      -5.341   0.875  -1.551  1.00  0.00           C  
HETATM    8  O4  UNL     1      -4.916   0.802  -0.231  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.186  -0.431   0.856  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.215  -0.612   1.798  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.012  -0.778   3.132  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.709  -0.766   3.574  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.332  -0.591   2.688  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.104  -0.422   1.310  1.00  0.00           C  
HETATM   15  N1  UNL     1       1.189  -0.135   0.446  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.522  -0.582   0.725  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.786  -1.705   1.482  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.069  -2.176   1.672  1.00  0.00           C  
HETATM   19  N2  UNL     1       5.066  -1.503   1.091  1.00  0.00           N  
HETATM   20  C14 UNL     1       4.872  -0.401   0.340  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.950   0.262  -0.237  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.818   1.389  -1.005  1.00  0.00           C  
HETATM   23 CL1  UNL     1       7.187   2.217  -1.727  1.00  0.00          CL  
HETATM   24  C17 UNL     1       4.538   1.858  -1.192  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.414   1.235  -0.638  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.593   0.103   0.127  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.772  -0.941  -2.963  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.913   0.809  -2.728  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.133  -1.191  -1.978  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.565  -0.480  -4.351  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.123   1.885  -1.994  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.443   0.744  -1.566  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.538   0.223   0.253  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.213  -0.612   1.397  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.819  -0.917   3.853  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.551  -0.900   4.643  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.326  -0.546   3.082  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.055   0.421  -0.429  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.943  -2.253   1.901  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.229  -3.072   2.283  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.935  -0.132  -0.070  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.393   2.751  -1.795  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.433   1.648  -0.808  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4
CONECT    4    5   27   28
CONECT    5    6    7   29
CONECT    6   30
CONECT    7    8   31   32
CONECT    8   33
CONECT    9   10   10   14
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15
CONECT   15   16   38
CONECT   16   17   17   26
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   41
CONECT   22   23   24   24
CONECT   24   25   42
CONECT   25   26   26   43
END

HMDB0252734
     RDKit          3D
Glafenine
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.7084   -0.1801   -1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -0.3022   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.3088   -0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -0.1834   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.2318   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.1182   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.8752   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    0.8021   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.4314    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -0.6116    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.7778    3.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -0.7661    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.5912    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.4216    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.1355    0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.5820    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -1.7052    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -2.1758    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -1.5028    1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.4014    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.2617   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    1.3893   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    2.2169   -1.7274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    1.8585   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    1.2355   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.1026    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.9413   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.8086   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -1.1914   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -0.4797   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    1.8853   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    0.7442   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381    0.2229    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.6118    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.9175    3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.9001    4.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.5464    3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.4212   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -2.2525    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.0718    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348   -0.1324   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.7505   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    1.6477   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  2  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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 14  9  1  0
 26 16  1  0
 26 20  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate	ChEBI
4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride	ChEBI
4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline	ChEBI
Glafenin	ChEBI
Glafenina	ChEBI
Glafeninum	ChEBI
Glaphenin	ChEBI
Glaphenine	ChEBI
Glicafan	ChEBI
Glifan	ChEBI
Glifanan	ChEBI
Glycerylaminophenaquine	ChEBI
2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilic acid	Generator
4-((2-Carboxyphenyl)amino)-7-chloroquinoline a-monoglyceride	Generator
4-((2-Carboxyphenyl)amino)-7-chloroquinoline α-monoglyceride	Generator
4-(2'-b,g-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline	Generator
4-(2'-Β,γ-dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline	Generator
Exidol	MeSH
2,3-Dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoic acid	Generator

Chemical Formula

C₁₉H₁₇ClN₂O₄

Average Molecular Weight

372.802

Monoisotopic Molecular Weight

372.087684749

IUPAC Name

2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate

Traditional Name

glafenine

CAS Registry Number

Not Available

SMILES

OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC(Cl)=CC2=NC=C1

InChI Identifier

InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)

InChI Key

GWOFUCIGLDBNKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Haloquinoline
Chloroquinoline
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Aminopyridine
Glycerolipid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxylic acid ester
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Alcohol
Organohalogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carboxylic ester (CHEBI:31653 )
organochlorine compound (CHEBI:31653 )
secondary amino compound (CHEBI:31653 )
glycol (CHEBI:31653 )
aminoquinoline (CHEBI:31653 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252734)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.16	ChemAxon
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	6.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.55 m³·mol⁻¹	ChemAxon
Polarizability	38.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.965	30932474
DeepCCS	[M-H]-	178.511	30932474
DeepCCS	[M-2H]-	212.899	30932474
DeepCCS	[M+Na]+	188.644	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.1065 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2518.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	403.9 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	488.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	720.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	86.9 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	1321.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	91.8 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	118.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glafenine	OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC(Cl)=CC2=NC=C1	4755.1	Standard polar	33892256
Glafenine	OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC(Cl)=CC2=NC=C1	3166.5	Standard non polar	33892256
Glafenine	OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC(Cl)=CC2=NC=C1	3445.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glafenine,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=CC(Cl)=CC=C12)[Si](C)(C)C)O[Si](C)(C)C	3156.9	Semi standard non polar	33892256
Glafenine,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=CC(Cl)=CC=C12)[Si](C)(C)C)O[Si](C)(C)C	3075.9	Standard non polar	33892256
Glafenine,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=CC(Cl)=CC=C12)[Si](C)(C)C)O[Si](C)(C)C	3769.2	Standard polar	33892256
Glafenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=CC(Cl)=CC=C12)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3705.6	Semi standard non polar	33892256
Glafenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=CC(Cl)=CC=C12)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3580.3	Standard non polar	33892256
Glafenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=CC(Cl)=CC=C12)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3933.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9071000000-dff2f89f2b0cab69da00	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glafenine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Glafenine 10V, Positive-QTOF	splash10-00fr-5049000000-8901c68d0c0af3d68589	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 20V, Positive-QTOF	splash10-057i-9264000000-68c1c2c87ae686e9aeac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 40V, Positive-QTOF	splash10-0zgi-6090000000-57546fba388e8e8e3585	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 10V, Negative-QTOF	splash10-0fka-2097000000-ea2b748ceb67e9365973	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 20V, Negative-QTOF	splash10-0udj-3091000000-973d7efb5cefa17cf58a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 40V, Negative-QTOF	splash10-0udi-3190000000-bcf1cb465f07b97cdb45	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 10V, Positive-QTOF	splash10-00di-0069000000-714a23e2c4e106e5b089	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 20V, Positive-QTOF	splash10-001i-0090000000-3c31059821086ca363e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 40V, Positive-QTOF	splash10-001i-0090000000-55fb72df4c42c194793e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 10V, Negative-QTOF	splash10-0udi-0092000000-98f784f71c8134e9a0e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 20V, Negative-QTOF	splash10-0udj-0090000000-e8cd0c8677a7b3eed40e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glafenine 40V, Negative-QTOF	splash10-0udi-0090000000-10d10decaad5bf043060	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08963

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glafenine

METLIN ID

Not Available

PubChem Compound

3474

PDB ID

Not Available

ChEBI ID

31653

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Glafenine (HMDB0252734)

MOL for HMDB0252734 (Glafenine)

3D MOL for HMDB0252734 (Glafenine)

3D SDF for HMDB0252734 (Glafenine)

3D-SDF for HMDB0252734 (Glafenine)

PDB for HMDB0252734 (Glafenine)

3D PDB for HMDB0252734 (Glafenine)

SMILES for HMDB0252734 (Glafenine)

INCHI for HMDB0252734 (Glafenine)

Structure for HMDB0252734 (Glafenine)

3D Structure for HMDB0252734 (Glafenine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra