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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:56:02 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240562

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Syringic acid glucuronide

Description

Syringic acid glucuronide belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on Syringic acid glucuronide.

Structure

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


  Mrv1652310111918562D          

 31 32  0  0  1  0            999 V2000
    4.2868    2.4750    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
    2.8579    3.3000    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
    2.1434    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  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
    4.2868    0.8250    0.0000 C   0  0  1  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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  1  0  0  0
 15 10  1  0  0  0  0
  8 16  1  6  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23  6  1  0  0  0  0
 24  2  1  0  0  0  0
 24  7  1  0  0  0  0
 25 11  1  0  0  0  0
 15 25  1  6  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
 12 30  1  1  0  0  0
 15 31  1  1  0  0  0
M  END

HMDB0240562
     RDKit          3D
Syringic acid glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.1111    2.9164    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    2.1860    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.0217    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    0.5781    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.5598    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -0.9949    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -2.0252    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -0.2731    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.2667   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -0.8641   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.6149   -1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.7756   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    0.2922   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6559   -0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.3033   -0.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8822   -0.5222   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.1009   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0898   -0.9978   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -1.4541   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.3902   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -0.6322    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8560   -1.4243    1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.8092    0.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3285    1.5963    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.4239   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5928    2.5537    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.2099    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.6758    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    3.3814    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    1.1456    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7419    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -2.1606   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -3.5563   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -3.2452   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.5701   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.3567    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -2.2084   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.3713   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -0.8117    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -1.6365    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    0.9251    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    1.9228   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.7234   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    3.0077    1.0859 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  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13  3  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  1
 17 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  1
 24 42  1  0
 25 43  1  6
 26 44  1  0
M  END


  Mrv1652310111918562D          

 31 32  0  0  1  0            999 V2000
    4.2868    2.4750    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
    2.8579    3.3000    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
    2.1434    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  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
    4.2868    0.8250    0.0000 C   0  0  1  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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  1  0  0  0
 15 10  1  0  0  0  0
  8 16  1  6  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23  6  1  0  0  0  0
 24  2  1  0  0  0  0
 24  7  1  0  0  0  0
 25 11  1  0  0  0  0
 15 25  1  6  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
 12 30  1  1  0  0  0
 15 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240562

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1

> <INCHI_KEY>
WOGNQDHJFYPQMD-YGMDGNCASA-N

> <FORMULA>
C15H18O11

> <MOLECULAR_WEIGHT>
374.298

> <EXACT_MASS>
374.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1281959258038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.9358726843333329

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9189175431074106

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.858659877208506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868291994843885

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
80.2333

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240562
     RDKit          3D
Syringic acid glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.1111    2.9164    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    2.1860    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.0217    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    0.5781    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.5598    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -0.9949    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -2.0252    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -0.2731    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.2667   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -0.8641   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.6149   -1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.7756   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    0.2922   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6559   -0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.3033   -0.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8822   -0.5222   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.1009   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0898   -0.9978   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -1.4541   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.3902   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -0.6322    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8560   -1.4243    1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.8092    0.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3285    1.5963    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.4239   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5928    2.5537    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.2099    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.6758    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    3.3814    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    1.1456    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7419    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -2.1606   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -3.5563   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -3.2452   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.5701   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.3567    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -2.2084   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.3713   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -0.8117    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -1.6365    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    0.9251    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    1.9228   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.7234   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    3.0077    1.0859 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  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13  3  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  1
 17 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  1
 24 42  1  0
 25 43  1  6
 26 44  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    5    6                                                       
CONECT    4    5    7                                                       
CONECT    5    3    4   13                                                  
CONECT    6    3   11   23                                                  
CONECT    7    4   11   24                                                  
CONECT    8    9   10   16   27                                             
CONECT    9    8   12   17   28                                             
CONECT   10    8   15   18   29                                             
CONECT   11    6    7   25                                                  
CONECT   12    9   14   26   30                                             
CONECT   13    5   19   20                                                  
CONECT   14   12   21   22                                                  
CONECT   15   10   25   26   31                                             
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23    1    6                                                       
CONECT   24    2    7                                                       
CONECT   25   11   15                                                       
CONECT   26   12   15                                                       
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   12                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0240562
HETATM    1  C1  UNL     1       2.111   2.916   2.039  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.404   2.186   1.066  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.946   1.022   0.506  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.189   0.578   0.907  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.804  -0.560   0.410  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.115  -0.995   0.857  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.635  -2.025   0.386  1.00  0.00           O  
HETATM    8  O3  UNL     1       5.800  -0.273   1.809  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.086  -1.267  -0.551  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.842  -0.864  -0.983  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.185  -1.615  -1.941  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.802  -2.776  -2.455  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.272   0.292  -0.446  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.042   0.656  -0.899  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.202   0.303  -0.423  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.882  -0.522  -1.336  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.003  -1.101  -0.822  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.090  -0.998  -1.836  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.255  -1.454  -1.633  1.00  0.00           O  
HETATM   20  O8  UNL     1      -3.880  -0.390  -3.068  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.427  -0.632   0.526  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.856  -1.424   1.521  1.00  0.00           O  
HETATM   23  C14 UNL     1      -3.201   0.809   0.812  1.00  0.00           C  
HETATM   24  O10 UNL     1      -4.328   1.596   0.761  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.150   1.424  -0.122  1.00  0.00           C  
HETATM   26  O11 UNL     1      -1.593   2.554   0.405  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.351   2.210   2.864  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.388   3.676   2.450  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.996   3.381   1.583  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.728   1.146   1.656  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.927   0.742   1.702  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.536  -2.161  -0.961  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.932  -3.556  -1.656  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.226  -3.245  -3.262  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.830  -2.570  -2.833  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.055  -0.357   0.482  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.791  -2.208  -0.732  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.242   0.371  -3.216  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.541  -0.812   0.598  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.507  -1.636   2.225  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.763   0.925   1.845  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.474   1.923  -0.166  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.744   1.723  -1.036  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.161   3.008   1.086  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   30
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   31
CONECT    9   10   32
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   33   34   35
CONECT   13   14
CONECT   14   15
CONECT   15   16   25   36
CONECT   16   17
CONECT   17   18   21   37
CONECT   18   19   19   20
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   25   41
CONECT   24   42
CONECT   25   26   43
CONECT   26   44
END

HMDB0240562
     RDKit          3D
Syringic acid glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.1111    2.9164    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    2.1860    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.0217    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    0.5781    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.5598    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -0.9949    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -2.0252    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -0.2731    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.2667   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -0.8641   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.6149   -1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.7756   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    0.2922   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6559   -0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.3033   -0.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8822   -0.5222   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.1009   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0898   -0.9978   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -1.4541   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.3902   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -0.6322    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8560   -1.4243    1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.8092    0.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3285    1.5963    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.4239   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5928    2.5537    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.2099    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.6758    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    3.3814    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    1.1456    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7419    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -2.1606   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -3.5563   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -3.2452   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.5701   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.3567    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -2.2084   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.3713   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -0.8117    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -1.6365    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    0.9251    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    1.9228   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.7234   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    3.0077    1.0859 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  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13  3  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  1
 17 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  1
 24 42  1  0
 25 43  1  6
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Syringate glucuronide	Generator
(2S,3S,4S,5R,6S)-6-(4-Carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₁₈O₁₁

Average Molecular Weight

374.298

Monoisotopic Molecular Weight

374.0849114

IUPAC Name

(2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1

InChI Key

WOGNQDHJFYPQMD-YGMDGNCASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Coumarin
Arylsulfate
2-benzopyran
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	-0.63	ALOGPS
logP	-0.94	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.23 m³·mol⁻¹	ChemAxon
Polarizability	34.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	169.006	30932474
DeepCCS	[M-H]-	166.156	30932474
DeepCCS	[M-2H]-	200.403	30932474
DeepCCS	[M+Na]+	176.173	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Syringic acid glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4524.2	Standard polar	33892256
Syringic acid glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2884.1	Standard non polar	33892256
Syringic acid glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3140.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Syringic acid glucuronide,1TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2978.9	Semi standard non polar	33892256
Syringic acid glucuronide,1TMS,isomer #2	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2984.0	Semi standard non polar	33892256
Syringic acid glucuronide,1TMS,isomer #3	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2995.8	Semi standard non polar	33892256
Syringic acid glucuronide,1TMS,isomer #4	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2987.8	Semi standard non polar	33892256
Syringic acid glucuronide,1TMS,isomer #5	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2995.1	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2897.7	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #10	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2949.6	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2909.7	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #3	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2913.2	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #4	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2915.6	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #5	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2947.4	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #6	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2929.7	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #7	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2943.2	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #8	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2954.2	Semi standard non polar	33892256
Syringic acid glucuronide,2TMS,isomer #9	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2967.9	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2887.9	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #10	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2942.6	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2893.7	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #3	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2890.3	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #4	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2893.9	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #5	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2917.1	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #6	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2896.5	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #7	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2950.4	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #8	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2962.0	Semi standard non polar	33892256
Syringic acid glucuronide,3TMS,isomer #9	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2943.8	Semi standard non polar	33892256
Syringic acid glucuronide,4TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2919.9	Semi standard non polar	33892256
Syringic acid glucuronide,4TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2953.7	Semi standard non polar	33892256
Syringic acid glucuronide,4TMS,isomer #3	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2916.0	Semi standard non polar	33892256
Syringic acid glucuronide,4TMS,isomer #4	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2911.9	Semi standard non polar	33892256
Syringic acid glucuronide,4TMS,isomer #5	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2989.7	Semi standard non polar	33892256
Syringic acid glucuronide,5TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2953.7	Semi standard non polar	33892256
Syringic acid glucuronide,1TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3269.3	Semi standard non polar	33892256
Syringic acid glucuronide,1TBDMS,isomer #2	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3270.6	Semi standard non polar	33892256
Syringic acid glucuronide,1TBDMS,isomer #3	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3238.7	Semi standard non polar	33892256
Syringic acid glucuronide,1TBDMS,isomer #4	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3247.7	Semi standard non polar	33892256
Syringic acid glucuronide,1TBDMS,isomer #5	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3247.4	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3455.3	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #10	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3434.8	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3448.3	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #3	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3454.2	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #4	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3464.7	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #5	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3469.6	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #6	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3466.4	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #7	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3476.6	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #8	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3429.8	Semi standard non polar	33892256
Syringic acid glucuronide,2TBDMS,isomer #9	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3441.9	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3637.9	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #10	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3632.9	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3630.3	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #3	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3651.6	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #4	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3618.8	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #5	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3641.0	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #6	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3625.6	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #7	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3640.7	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #8	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3678.8	Semi standard non polar	33892256
Syringic acid glucuronide,3TBDMS,isomer #9	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3644.8	Semi standard non polar	33892256
Syringic acid glucuronide,4TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3769.2	Semi standard non polar	33892256
Syringic acid glucuronide,4TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3814.0	Semi standard non polar	33892256
Syringic acid glucuronide,4TBDMS,isomer #3	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3774.8	Semi standard non polar	33892256
Syringic acid glucuronide,4TBDMS,isomer #4	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3768.8	Semi standard non polar	33892256
Syringic acid glucuronide,4TBDMS,isomer #5	COC1=CC(C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3824.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Syringic acid glucuronide 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 - Syringic acid glucuronide 10V, Positive-QTOF	splash10-054k-0609000000-4e4688da9daa82cebd05	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 20V, Positive-QTOF	splash10-000t-0901000000-859fadad66858b45b682	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 40V, Positive-QTOF	splash10-001i-1900000000-b5d9c8ca75d93b56bfa9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 10V, Negative-QTOF	splash10-00fs-0519000000-0a9681864ec4d63df4ea	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 20V, Negative-QTOF	splash10-000t-0913000000-a9490b146ebee504ee47	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 40V, Negative-QTOF	splash10-001j-2900000000-020637c9122e0ca4209f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 10V, Negative-QTOF	splash10-00fr-0009000000-6b73ace3a8f5bb56b21d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 20V, Negative-QTOF	splash10-08fs-2937000000-23f37b0163762dec6246	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 40V, Negative-QTOF	splash10-053s-9812000000-0fc35b86c37117c2e6e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 10V, Positive-QTOF	splash10-000t-0900000000-57420c406b4f1390c4fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 20V, Positive-QTOF	splash10-0kc2-0901000000-66a185cc233d6f6e068f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Syringic acid glucuronide 40V, Positive-QTOF	splash10-000w-2921000000-d5ab5c8c61bd6a3fd38b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093761

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134202802

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

Not Available

Showing metabocard for Syringic acid glucuronide (HMDB0240562)

MOL for HMDB0240562 (Syringic acid glucuronide)

3D MOL for HMDB0240562 (Syringic acid glucuronide)

3D SDF for HMDB0240562 (Syringic acid glucuronide)

3D-SDF for HMDB0240562 (Syringic acid glucuronide)

PDB for HMDB0240562 (Syringic acid glucuronide)

3D PDB for HMDB0240562 (Syringic acid glucuronide)

SMILES for HMDB0240562 (Syringic acid glucuronide)

INCHI for HMDB0240562 (Syringic acid glucuronide)

Structure for HMDB0240562 (Syringic acid glucuronide)

3D Structure for HMDB0240562 (Syringic acid glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra