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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:58:24 UTC

Update Date

2021-09-26 23:06:45 UTC

HMDB ID

HMDB0253488

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Inolin

Description

1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on 1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Inolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Inolin 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

HMDB0259128
     RDKit          3D
Tretoquinol
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.2868    0.4417    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.0674    2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.1041    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    0.4848    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.5264    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.9488    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.2029    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -1.1509   -0.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -2.3413   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -2.2028    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.8093    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.4787    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    0.8315    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    1.1484    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    1.8143    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    3.1412    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.5250    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.2184    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    0.1640   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.2218   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.5689   -2.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.5805   -3.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.2548    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -0.6486   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    0.2744   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.4253    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.2953    3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.4580    4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.7624    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    1.6799    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.4630   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.7701    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.6195   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.6675   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -3.1336   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -2.9191   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -2.4021    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -1.2710    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    0.3822    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    3.4081    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    2.3102    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.2049   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    0.4436   -3.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9359   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.2550   -4.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    1.3186   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    0.1483    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    0.0348   -1.2730 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 18  7  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END


  Mrv1652309112113582D          

 25 27  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253488

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2NCCC3=CC(O)=C(O)C=C23)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3

> <INCHI_KEY>
RGVPOXRFEPSFGH-UHFFFAOYSA-N

> <FORMULA>
C19H23NO5

> <MOLECULAR_WEIGHT>
345.395

> <EXACT_MASS>
345.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.155518578284294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.243073881561531

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.82463155507276

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.52706471814633

> <JCHEM_PKA_STRONGEST_BASIC>
8.51582015105728

> <JCHEM_POLAR_SURFACE_AREA>
80.18

> <JCHEM_REFRACTIVITY>
95.00479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259128
     RDKit          3D
Tretoquinol
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.2868    0.4417    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.0674    2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.1041    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    0.4848    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.5264    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.9488    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.2029    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -1.1509   -0.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -2.3413   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -2.2028    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.8093    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.4787    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    0.8315    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    1.1484    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    1.8143    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    3.1412    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.5250    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.2184    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    0.1640   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.2218   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.5689   -2.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.5805   -3.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.2548    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -0.6486   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    0.2744   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.4253    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.2953    3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.4580    4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.7624    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    1.6799    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.4630   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.7701    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.6195   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.6675   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -3.1336   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -2.9191   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -2.4021    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -1.2710    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    0.3822    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    3.4081    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    2.3102    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.2049   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    0.4436   -3.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9359   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.2550   -4.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    1.3186   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    0.1483    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    0.0348   -1.2730 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 18  7  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   14                                                       
CONECT   24   18                                                            
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0259128
HETATM    1  C1  UNL     1       3.287   0.442   3.602  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.929   0.067   2.388  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.164   0.104   1.224  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.836   0.485   1.224  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.065   0.526   0.081  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.378   0.949   0.136  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.290  -0.203   0.362  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.110  -1.151  -0.751  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.886  -2.341  -0.598  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.118  -2.203   0.241  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.643  -0.809   0.231  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.964  -0.479   0.165  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.413   0.832   0.158  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.761   1.148   0.091  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.448   1.814   0.221  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.810   3.141   0.218  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.096   1.525   0.288  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.691   0.218   0.294  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.682   0.164  -1.104  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.006  -0.222  -1.145  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.564  -0.569  -2.339  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.926  -0.581  -3.577  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.754  -0.255   0.012  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.087  -0.649  -0.064  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.139   0.274  -0.284  1.00  0.00           C  
HETATM   26  H1  UNL     1       2.767   1.425   3.492  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.492  -0.295   3.861  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.993   0.458   4.442  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.373   0.762   2.150  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.536   1.680   0.956  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.623   1.463  -0.807  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.037  -0.770   1.272  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.389  -0.620  -1.630  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.206  -2.668  -1.610  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.214  -3.134  -0.206  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.905  -2.919  -0.049  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.812  -2.402   1.304  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.698  -1.271   0.117  1.00  0.00           H  
HETATM   39  H14 UNL     1      -7.418   0.382   0.047  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.786   3.408   0.170  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.359   2.310   0.336  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.049   0.205  -2.000  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.924   0.444  -3.988  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.862  -0.936  -3.481  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.407  -1.255  -4.315  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.762   1.319  -0.337  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.939   0.148   0.476  1.00  0.00           H  
HETATM   48  H23 UNL     1       6.583   0.035  -1.273  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6   19   19
CONECT    6    7   30   31
CONECT    7    8   18   32
CONECT    8    9   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   12   18
CONECT   12   13   38
CONECT   13   14   15   15
CONECT   14   39
CONECT   15   16   17
CONECT   16   40
CONECT   17   18   18   41
CONECT   19   20   42
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   43   44   45
CONECT   23   24
CONECT   24   25
CONECT   25   46   47   48
END

HMDB0259128
     RDKit          3D
Tretoquinol
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.2868    0.4417    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.0674    2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.1041    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    0.4848    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.5264    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.9488    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.2029    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -1.1509   -0.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -2.3413   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -2.2028    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.8093    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.4787    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    0.8315    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    1.1484    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    1.8143    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    3.1412    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.5250    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.2184    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    0.1640   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.2218   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.5689   -2.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.5805   -3.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.2548    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -0.6486   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    0.2744   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.4253    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.2953    3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.4580    4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.7624    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    1.6799    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.4630   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.7701    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.6195   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.6675   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -3.1336   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -2.9191   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -2.4021    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -1.2710    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    0.3822    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    3.4081    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    2.3102    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.2049   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    0.4436   -3.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9359   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.2550   -4.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    1.3186   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    0.1483    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    0.0348   -1.2730 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 18  7  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AQL-208	MeSH
Trimetoquinol	MeSH
Tretoquinol hydrochloride	MeSH
Tretoquinol hydrochloride anhydrous	MeSH
AQL 208	MeSH
Tetroquinol	MeSH
Tretoquinol	MeSH
Tretoquinol-(R)	MeSH
Tretoquinol-(S) HCL	MeSH
Trimethoquinol	MeSH
Tretoquinol hydrochloride, (S)-isomer	MeSH

Chemical Formula

C₁₉H₂₃NO₅

Average Molecular Weight

345.395

Monoisotopic Molecular Weight

345.157622845

IUPAC Name

1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Traditional Name

1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2NCCC3=CC(O)=C(O)C=C23)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3

InChI Key

RGVPOXRFEPSFGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.23	ALOGPS
logP	2.24	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	80.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95 m³·mol⁻¹	ChemAxon
Polarizability	37.16 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	213.235	30932474
DeepCCS	[M+Na]+	188.93	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Inolin,1TMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C)=C(O)C=C32)=CC(OC)=C1OC	2907.3	Semi standard non polar	33892256
Inolin,1TMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C)=C(O)C=C32)=CC(OC)=C1OC	3052.0	Standard non polar	33892256
Inolin,1TMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C)=C(O)C=C32)=CC(OC)=C1OC	3928.0	Standard polar	33892256
Inolin,1TMS,isomer #2	COC1=CC(CC2NCCC3=CC(O)=C(O[Si](C)(C)C)C=C32)=CC(OC)=C1OC	2903.4	Semi standard non polar	33892256
Inolin,1TMS,isomer #2	COC1=CC(CC2NCCC3=CC(O)=C(O[Si](C)(C)C)C=C32)=CC(OC)=C1OC	3044.3	Standard non polar	33892256
Inolin,1TMS,isomer #2	COC1=CC(CC2NCCC3=CC(O)=C(O[Si](C)(C)C)C=C32)=CC(OC)=C1OC	3905.6	Standard polar	33892256
Inolin,1TMS,isomer #3	COC1=CC(CC2C3=CC(O)=C(O)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3070.3	Semi standard non polar	33892256
Inolin,1TMS,isomer #3	COC1=CC(CC2C3=CC(O)=C(O)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3044.4	Standard non polar	33892256
Inolin,1TMS,isomer #3	COC1=CC(CC2C3=CC(O)=C(O)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3937.3	Standard polar	33892256
Inolin,2TMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)=CC(OC)=C1OC	2883.1	Semi standard non polar	33892256
Inolin,2TMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)=CC(OC)=C1OC	3115.0	Standard non polar	33892256
Inolin,2TMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)=CC(OC)=C1OC	3639.7	Standard polar	33892256
Inolin,2TMS,isomer #2	COC1=CC(CC2C3=CC(O)=C(O[Si](C)(C)C)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	2924.9	Semi standard non polar	33892256
Inolin,2TMS,isomer #2	COC1=CC(CC2C3=CC(O)=C(O[Si](C)(C)C)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3072.6	Standard non polar	33892256
Inolin,2TMS,isomer #2	COC1=CC(CC2C3=CC(O)=C(O[Si](C)(C)C)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3691.5	Standard polar	33892256
Inolin,2TMS,isomer #3	COC1=CC(CC2C3=CC(O[Si](C)(C)C)=C(O)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	2915.6	Semi standard non polar	33892256
Inolin,2TMS,isomer #3	COC1=CC(CC2C3=CC(O[Si](C)(C)C)=C(O)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3065.2	Standard non polar	33892256
Inolin,2TMS,isomer #3	COC1=CC(CC2C3=CC(O[Si](C)(C)C)=C(O)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3688.4	Standard polar	33892256
Inolin,3TMS,isomer #1	COC1=CC(CC2C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	2907.0	Semi standard non polar	33892256
Inolin,3TMS,isomer #1	COC1=CC(CC2C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3033.3	Standard non polar	33892256
Inolin,3TMS,isomer #1	COC1=CC(CC2C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CCN2[Si](C)(C)C)=CC(OC)=C1OC	3471.7	Standard polar	33892256
Inolin,1TBDMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C32)=CC(OC)=C1OC	3149.3	Semi standard non polar	33892256
Inolin,1TBDMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C32)=CC(OC)=C1OC	3303.3	Standard non polar	33892256
Inolin,1TBDMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C32)=CC(OC)=C1OC	4008.6	Standard polar	33892256
Inolin,1TBDMS,isomer #2	COC1=CC(CC2NCCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C32)=CC(OC)=C1OC	3148.0	Semi standard non polar	33892256
Inolin,1TBDMS,isomer #2	COC1=CC(CC2NCCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C32)=CC(OC)=C1OC	3297.9	Standard non polar	33892256
Inolin,1TBDMS,isomer #2	COC1=CC(CC2NCCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C32)=CC(OC)=C1OC	3986.6	Standard polar	33892256
Inolin,1TBDMS,isomer #3	COC1=CC(CC2C3=CC(O)=C(O)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3312.8	Semi standard non polar	33892256
Inolin,1TBDMS,isomer #3	COC1=CC(CC2C3=CC(O)=C(O)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3237.5	Standard non polar	33892256
Inolin,1TBDMS,isomer #3	COC1=CC(CC2C3=CC(O)=C(O)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4072.6	Standard polar	33892256
Inolin,2TBDMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C32)=CC(OC)=C1OC	3312.2	Semi standard non polar	33892256
Inolin,2TBDMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C32)=CC(OC)=C1OC	3585.5	Standard non polar	33892256
Inolin,2TBDMS,isomer #1	COC1=CC(CC2NCCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C32)=CC(OC)=C1OC	3815.3	Standard polar	33892256
Inolin,2TBDMS,isomer #2	COC1=CC(CC2C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3409.5	Semi standard non polar	33892256
Inolin,2TBDMS,isomer #2	COC1=CC(CC2C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3493.5	Standard non polar	33892256
Inolin,2TBDMS,isomer #2	COC1=CC(CC2C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3885.2	Standard polar	33892256
Inolin,2TBDMS,isomer #3	COC1=CC(CC2C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3404.1	Semi standard non polar	33892256
Inolin,2TBDMS,isomer #3	COC1=CC(CC2C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3488.7	Standard non polar	33892256
Inolin,2TBDMS,isomer #3	COC1=CC(CC2C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3881.3	Standard polar	33892256
Inolin,3TBDMS,isomer #1	COC1=CC(CC2C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3565.8	Semi standard non polar	33892256
Inolin,3TBDMS,isomer #1	COC1=CC(CC2C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3630.6	Standard non polar	33892256
Inolin,3TBDMS,isomer #1	COC1=CC(CC2C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CCN2[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3755.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Inolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0902000000-cfb29ba1763008e3078e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inolin 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 - Inolin 10V, Positive-QTOF	splash10-0002-0009000000-cdbc0ebafb0dae8b0095	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inolin 20V, Positive-QTOF	splash10-0002-0109000000-4ef7a4663a1b44a0ee6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inolin 40V, Positive-QTOF	splash10-0uea-0950000000-7de5534d26a3e7b90aaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inolin 10V, Negative-QTOF	splash10-0006-0009000000-8083d77941699ea9b31f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inolin 20V, Negative-QTOF	splash10-0006-0119000000-121b977875ac908d6034	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inolin 40V, Negative-QTOF	splash10-0udi-1972000000-b5320a88a5795d5e84b4	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 Inolin (HMDB0253488)

MOL for HMDB0253488 (Inolin)

3D MOL for HMDB0253488 (Inolin)

3D SDF for HMDB0253488 (Inolin)

3D-SDF for HMDB0253488 (Inolin)

PDB for HMDB0253488 (Inolin)

3D PDB for HMDB0253488 (Inolin)

SMILES for HMDB0253488 (Inolin)

INCHI for HMDB0253488 (Inolin)

Structure for HMDB0253488 (Inolin)

3D Structure for HMDB0253488 (Inolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra