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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:47:30 UTC

Update Date

2021-09-26 22:52:32 UTC

HMDB ID

HMDB0244645

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid

Description

3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxy-4-(2-(methylamino)propyl)phenyl beta-d-glucopyranosiduronic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid 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


  Mrv1652309102123472D          

 26 27  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    2.1434   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -3.7125    0.0000 O   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0244645
     RDKit          3D
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.5002    1.2083   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0716    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.0716    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    1.1274    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.1769   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.3235   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    0.8021   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    0.6829   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.5618   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.7340   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.2163    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.0882   -0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    0.6312   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    2.0371   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.8237   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.5251   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    0.5211    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -0.8073    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.8918    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.5240    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.0966    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -1.2440    1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -1.7228   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -2.9542   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -4.1584   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.5573   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    0.8427   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.8477   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    1.8174   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    0.0478    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960   -0.9775    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    0.9477    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.2836    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.0565    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -1.1107   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    0.6612   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.7994   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    1.5948   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.2195   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.1632   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.3652   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.2073    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8829    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.9615    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -0.4307    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.4628    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -1.7205    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -4.1755   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -5.0261   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -4.2539    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4601   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26  6  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv1652309102123472D          

 26 27  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    2.1434   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -3.7125    0.0000 O   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244645

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO8/c1-8(18-2)6-9-4-5-10(11(7-9)24-3)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h4-5,7-8,12-15,17-21H,6H2,1-3H3,(H,22,23)

> <INCHI_KEY>
HCHNINKPRWVEFF-UHFFFAOYSA-N

> <FORMULA>
C17H25NO8

> <MOLECULAR_WEIGHT>
371.386

> <EXACT_MASS>
371.158016769

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.448823645639685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-2.6439934536662917

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.220048497739615

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.869736267301057

> <JCHEM_PKA_STRONGEST_BASIC>
10.143119194460914

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
88.93570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244645
     RDKit          3D
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.5002    1.2083   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0716    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.0716    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    1.1274    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.1769   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.3235   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    0.8021   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    0.6829   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.5618   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.7340   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.2163    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.0882   -0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    0.6312   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    2.0371   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.8237   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.5251   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    0.5211    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -0.8073    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.8918    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.5240    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.0966    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -1.2440    1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -1.7228   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -2.9542   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -4.1584   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.5573   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    0.8427   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.8477   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    1.8174   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    0.0478    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960   -0.9775    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    0.9477    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.2836    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.0565    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -1.1107   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    0.6612   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.7994   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    1.5948   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.2195   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.1632   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.3652   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.2073    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8829    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.9615    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -0.4307    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.4628    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -1.7205    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -4.1755   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -5.0261   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -4.2539    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4601   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26  6  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -9.240   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  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14                                                            
CONECT   21   13                                                            
CONECT   22   12                                                            
CONECT   23    6   24                                                       
CONECT   24   23                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0244645
HETATM    1  C1  UNL     1      -6.500   1.208  -0.757  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.090   0.072   0.003  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.682  -0.072   0.193  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.194   1.127   0.981  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.931  -0.177  -1.115  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.487  -0.323  -0.850  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.701   0.802  -0.752  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.338   0.683  -0.504  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.227  -0.562  -0.355  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.555  -0.734  -0.111  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.569   0.216   0.031  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.548  -0.088  -0.902  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.715   0.631  -0.738  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.583   2.037  -1.197  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.552   2.824  -1.117  1.00  0.00           O  
HETATM   16  O4  UNL     1       3.397   2.525  -1.725  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.316   0.521   0.626  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.690  -0.807   0.842  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.326   0.892   1.681  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.863   0.524   2.917  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.080   0.097   1.454  1.00  0.00           C  
HETATM   22  O7  UNL     1       3.279  -1.244   1.736  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.554  -1.723  -0.450  1.00  0.00           C  
HETATM   24  O8  UNL     1       0.050  -2.954  -0.295  1.00  0.00           O  
HETATM   25  C16 UNL     1      -0.650  -4.158  -0.375  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.895  -1.557  -0.696  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.056   0.843  -1.647  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.667   1.848  -1.117  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.199   1.817  -0.145  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.558   0.048   0.929  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.496  -0.977   0.774  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.202   0.948   1.421  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.892   1.284   1.823  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.220   2.056   0.369  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.270  -1.111  -1.614  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.122   0.661  -1.798  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.101   1.799  -0.861  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.243   1.595  -0.435  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.152   1.219  -0.089  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.461   0.163  -1.449  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.330   3.365  -2.266  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.182   1.207   0.672  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.676  -0.883   1.015  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.083   1.962   1.731  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.180  -0.431   2.889  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.289   0.463   2.130  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.538  -1.721   0.922  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.285  -4.175  -1.288  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.024  -5.026  -0.358  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.318  -4.254   0.526  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.501  -2.460  -0.770  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30
CONECT    3    4    5   31
CONECT    4   32   33   34
CONECT    5    6   35   36
CONECT    6    7    7   26
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   39
CONECT   12   13
CONECT   13   14   17   40
CONECT   14   15   15   16
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   46
CONECT   22   47
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   48   49   50
CONECT   26   51
END

HMDB0244645
     RDKit          3D
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.5002    1.2083   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0716    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.0716    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    1.1274    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.1769   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.3235   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    0.8021   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    0.6829   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.5618   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.7340   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.2163    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.0882   -0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    0.6312   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    2.0371   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.8237   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.5251   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    0.5211    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -0.8073    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.8918    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.5240    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.0966    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -1.2440    1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -1.7228   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -2.9542   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -4.1584   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.5573   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    0.8427   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.8477   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    1.8174   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    0.0478    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960   -0.9775    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    0.9477    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.2836    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.0565    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -1.1107   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    0.6612   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.7994   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    1.5948   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.2195   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.1632   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.3652   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.2073    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8829    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.9615    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -0.4307    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.4628    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -1.7205    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -4.1755   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -5.0261   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -4.2539    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.4601   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26  6  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
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  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
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 18 43  1  0
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 26 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl b-D-glucopyranosiduronate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl b-D-glucopyranosiduronic acid	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl β-D-glucopyranosiduronate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl β-D-glucopyranosiduronic acid	Generator

Chemical Formula

C₁₇H₂₅NO₈

Average Molecular Weight

371.386

Monoisotopic Molecular Weight

371.158016769

IUPAC Name

3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(C)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C17H25NO8/c1-8(18-2)6-9-4-5-10(11(7-9)24-3)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h4-5,7-8,12-15,17-21H,6H2,1-3H3,(H,22,23)

InChI Key

HCHNINKPRWVEFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Amphetamine or derivatives
Phenylpropane
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Beta-hydroxy acid
Aralkylamine
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Monocyclic benzene moiety
Amino acid or derivatives
Secondary alcohol
Amino acid
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.03	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.71 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.94 m³·mol⁻¹	ChemAxon
Polarizability	37.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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+H]+	187.229	30932474
DeepCCS	[M-H]-	184.664	30932474
DeepCCS	[M-2H]-	219.733	30932474
DeepCCS	[M+Na]+	196.024	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid	CNC(C)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	4079.2	Standard polar	33892256
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid	CNC(C)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	3054.5	Standard non polar	33892256
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid	CNC(C)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	2995.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid,5TMS,isomer #1	COC1=CC(CC(C)N(C)[Si](C)(C)C)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3079.2	Semi standard non polar	33892256
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid,5TMS,isomer #1	COC1=CC(CC(C)N(C)[Si](C)(C)C)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2958.4	Standard non polar	33892256
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid,5TMS,isomer #1	COC1=CC(CC(C)N(C)[Si](C)(C)C)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3201.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9133000000-228bb01a5c6a0514216a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid 10V, Positive-QTOF	splash10-00di-0209000000-9475f688a3bf0a16a43e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid 20V, Positive-QTOF	splash10-0h91-1669000000-d85827d30ef682f0dccf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid 40V, Positive-QTOF	splash10-0229-2900000000-78a49628a18ce2da0b0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid 10V, Negative-QTOF	splash10-00di-0009000000-21d205d5698d9e9edb2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid 20V, Negative-QTOF	splash10-06vi-3914000000-fbbc2c183f2d3f4b25fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid 40V, Negative-QTOF	splash10-0a70-6912000000-44d2b2fe4d2d50d482f1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

57487249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74835106

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 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid (HMDB0244645)

MOL for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D MOL for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D SDF for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D-SDF for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

PDB for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D PDB for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

SMILES for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

INCHI for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

Structure for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D Structure for HMDB0244645 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra