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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:20:43 UTC

Update Date

2021-09-14 15:47:45 UTC

HMDB ID

HMDB0060028

Secondary Accession Numbers

HMDB60028

Metabolite Identification

Common Name

5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide

Description

5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 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. 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652304062013162D          

 29 31  0  0  0  0            999 V2000
   -4.1545   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -3.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9699   -3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -4.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9699   -4.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2554   -4.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -3.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4590   -3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -3.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -5.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -4.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -4.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  6  0  0  0
  5 27  1  0  0  0  0
 27 17  1  0  0  0  0
 23 28  2  0  0  0  0
 19 29  1  6  0  0  0
M  END

HMDB0060028
     RDKit          3D
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4952   -4.5756    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -4.0955    1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -2.7453    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.8986    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.5309    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.3610    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.4345   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    1.3144   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    2.6974   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    2.5331   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    3.4564   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.2113   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.0506    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.8635    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.2394   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.6482   -0.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1225    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.2008    0.4778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5371    1.9997    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    3.2450    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.4061    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.8159   -0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9864    3.1052   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320    0.8848   -1.9033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9122    1.4535   -3.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.3876   -1.7611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8987   -1.4508   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.2029    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -3.0725    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -5.6615    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -4.3059    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -3.9957    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -2.2418    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.0896    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3484    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.5583   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    1.0617    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.2564   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    3.4440   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    2.9060    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.0235    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.7429   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    1.3330    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.5084    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.7999   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    3.6129   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.6371   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.8942   -3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.2383   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -2.1733   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -4.0532    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 28  3  1  0
 12  7  1  0
 26 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 16 42  1  6
 18 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
 29 51  1  0
M  END


  Mrv1652304062013162D          

 29 31  0  0  0  0            999 V2000
   -4.1545   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -3.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9699   -3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -4.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9699   -4.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2554   -4.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -3.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4590   -3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -3.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -5.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -4.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -4.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  6  0  0  0
  5 27  1  0  0  0  0
 27 17  1  0  0  0  0
 23 28  2  0  0  0  0
 19 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060028

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1

> <INCHI_KEY>
KPVLDYMZFUPBJG-VHXBZSDJSA-N

> <FORMULA>
C18H22O11

> <MOLECULAR_WEIGHT>
414.3607

> <EXACT_MASS>
414.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2288830686213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.49014276633333304

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.183506207130208

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9260259934679134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827984979038

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
91.78269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060028
     RDKit          3D
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4952   -4.5756    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -4.0955    1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -2.7453    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.8986    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.5309    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.3610    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.4345   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    1.3144   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    2.6974   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    2.5331   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    3.4564   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.2113   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.0506    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.8635    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.2394   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.6482   -0.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1225    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.2008    0.4778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5371    1.9997    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    3.2450    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.4061    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.8159   -0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9864    3.1052   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320    0.8848   -1.9033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9122    1.4535   -3.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.3876   -1.7611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8987   -1.4508   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.2029    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -3.0725    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -5.6615    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -4.3059    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -3.9957    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -2.2418    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.0896    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3484    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.5583   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    1.0617    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.2564   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    3.4440   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    2.9060    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.0235    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.7429   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    1.3330    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.5084    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.7999   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    3.6129   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.6371   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.8942   -3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.2383   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -2.1733   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -4.0532    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 28  3  1  0
 12  7  1  0
 26 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 16 42  1  6
 18 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -7.755  -3.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.089  -4.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.089  -5.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.755  -6.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.421  -5.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.421  -4.455   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.755  -2.145   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.422  -6.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.756  -5.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.526  -3.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.772  -4.530   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.296  -5.995   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -11.280  -4.530   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -15.236  -4.055   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.088  -3.685   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.421  -1.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.144  -6.844   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.810  -6.074   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.144  -8.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.810  -9.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.477  -8.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.477  -6.844   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.857  -6.074   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.191  -6.844   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.810 -10.694   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.857  -9.154   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.088  -6.765   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.857  -4.534   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.478  -9.154   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    1    5   15                                                  
CONECT    7    1   16                                                       
CONECT    8    3    9                                                       
CONECT    9    8   12   13                                                  
CONECT   10   11   13                                                       
CONECT   11   10   12   14                                                  
CONECT   12    9   11                                                       
CONECT   13    9   10                                                       
CONECT   14   11                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17   18   19   27                                                  
CONECT   18   17   22                                                       
CONECT   19   17   20   29                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27    5   17                                                       
CONECT   28   23                                                            
CONECT   29   19                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0060028
HETATM    1  C1  UNL     1       2.495  -4.576   1.439  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.221  -4.095   1.073  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.046  -2.745   0.869  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.115  -1.899   1.028  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.966  -0.531   0.829  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.152   0.361   1.010  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.821   0.434  -0.366  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.032   1.314  -0.288  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.424   2.697  -0.124  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.121   2.533  -0.810  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.285   3.456  -1.035  1.00  0.00           O  
HETATM   12  O3  UNL     1       2.935   1.211  -1.180  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.737  -0.051   0.473  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.399  -0.864   0.294  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.545  -0.239  -0.058  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.832  -0.648  -0.321  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.735  -0.123   0.589  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.992   1.201   0.478  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.537   2.000   1.655  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.701   3.245   1.710  1.00  0.00           O  
HETATM   21  O7  UNL     1      -2.909   1.406   2.751  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.499   1.816  -0.819  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.986   3.105  -0.974  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.032   0.885  -1.903  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.912   1.454  -3.165  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.233  -0.388  -1.761  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.899  -1.451  -2.337  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.192  -2.203   0.504  1.00  0.00           C  
HETATM   29  O11 UNL     1      -1.235  -3.072   0.355  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.499  -5.661   1.639  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.216  -4.306   0.619  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.813  -3.996   2.335  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.098  -2.242   1.307  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.827  -0.090   1.749  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.826   1.348   1.347  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.995  -0.558  -0.780  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.716   1.062   0.538  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.547   1.256  -1.288  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.067   3.444  -0.656  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.328   2.906   0.944  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.617   1.023   0.316  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.914  -1.743  -0.208  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.115   1.333   0.456  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.897   1.508   2.854  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.385   1.800  -0.829  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.258   3.613  -1.456  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.089   0.637  -1.646  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.231   0.894  -3.654  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.288  -0.238  -2.325  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.945  -2.173  -1.672  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.141  -4.053   0.494  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6   13   13
CONECT    6    7   34   35
CONECT    7    8   12   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   11   12
CONECT   13   14   41
CONECT   14   15   28   28
CONECT   15   16
CONECT   16   17   26   42
CONECT   17   18
CONECT   18   19   22   43
CONECT   19   20   20   21
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
CONECT   28   29
CONECT   29   51
END

HMDB0060028
     RDKit          3D
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4952   -4.5756    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -4.0955    1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -2.7453    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.8986    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.5309    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.3610    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.4345   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    1.3144   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    2.6974   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    2.5331   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    3.4564   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.2113   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.0506    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.8635    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.2394   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.6482   -0.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1225    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.2008    0.4778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5371    1.9997    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    3.2450    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.4061    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.8159   -0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9864    3.1052   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320    0.8848   -1.9033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9122    1.4535   -3.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.3876   -1.7611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8987   -1.4508   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.2029    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -3.0725    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -5.6615    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -4.3059    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -3.9957    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -2.2418    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.0896    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3484    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.5583   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    1.0617    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.2564   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    3.4440   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    2.9060    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.0235    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.7429   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    1.3330    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.5084    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.7999   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    3.6129   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.6371   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.8942   -3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.2383   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -2.1733   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -4.0532    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 28  3  1  0
 12  7  1  0
 26 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 16 42  1  6
 18 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
 29 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-5'-O-glucuronide	Generator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-5'-O-glucuronide	Generator
(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₂₂O₁₁

Average Molecular Weight

414.3607

Monoisotopic Molecular Weight

414.116211546

IUPAC Name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1

InChI Identifier

InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1

InChI Key

KPVLDYMZFUPBJG-VHXBZSDJSA-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
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Alkyl aryl ether
Beta-hydroxy acid
Pyran
Gamma butyrolactone
Monosaccharide
Oxane
Monocyclic benzene moiety
Hydroxy acid
Dicarboxylic acid or derivatives
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0060028)
Kidney (HMDB: HMDB0060028)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060028)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

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
Water Solubility	5.49 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	-0.49	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.78 m³·mol⁻¹	ChemAxon
Polarizability	39.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.95	31661259
DarkChem	[M-H]-	196.484	31661259
DeepCCS	[M+H]+	195.362	30932474
DeepCCS	[M-H]-	193.311	30932474
DeepCCS	[M-2H]-	226.553	30932474
DeepCCS	[M+Na]+	201.275	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	192.7	32859911
AllCCS	[M+NH4]+	197.6	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	192.3	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide	COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1	5035.5	Standard polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide	COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1	3372.7	Standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide	COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1	3725.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)=C1O[Si](C)(C)C	3416.4	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)=C1O	3412.0	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)=C1O	3436.3	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O	3419.0	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)=C1O	3388.3	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)=C1O[Si](C)(C)C	3356.7	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #10	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O	3375.5	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)=C1O[Si](C)(C)C	3373.9	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)=C1O[Si](C)(C)C	3388.8	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3372.2	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)=C1O	3381.1	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #6	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=C1O	3385.9	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #7	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O	3394.6	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #8	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)=C1O	3371.1	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TMS,isomer #9	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=C1O	3380.7	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)=C1O[Si](C)(C)C	3351.4	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #10	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=C1O	3349.8	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)=C1O[Si](C)(C)C	3342.6	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3345.2	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=C1O[Si](C)(C)C	3360.2	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3370.8	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #6	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3349.0	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #7	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O	3358.6	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #8	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O	3376.1	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,isomer #9	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=C1O	3368.4	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O[Si](C)(C)C	3313.2	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3334.1	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3298.9	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3314.7	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C)=C1O	3332.8	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,5TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3327.9	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)=C1O[Si](C)(C)C(C)(C)C	3681.6	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TBDMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=C1O	3665.8	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TBDMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=C1O	3682.0	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TBDMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O	3676.9	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,1TBDMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)=C1O	3658.7	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)=C1O[Si](C)(C)C(C)(C)C	3850.1	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #10	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O	3845.5	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=C1O[Si](C)(C)C(C)(C)C	3865.7	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=C1O[Si](C)(C)C(C)(C)C	3873.4	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3875.5	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O	3846.2	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #6	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O	3837.5	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #7	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O	3851.0	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #8	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O	3834.2	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,2TBDMS,isomer #9	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O	3846.1	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O[Si](C)(C)C(C)(C)C	4033.5	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #10	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1O	3997.5	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O[Si](C)(C)C(C)(C)C	4022.4	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4043.5	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O[Si](C)(C)C(C)(C)C	4024.2	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4046.8	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #6	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4028.6	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #7	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O	4003.0	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #8	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1O	4035.7	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TBDMS,isomer #9	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1O	4009.6	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O)=C1O[Si](C)(C)C(C)(C)C	4185.6	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TBDMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4225.3	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TBDMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4186.7	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TBDMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4183.1	Semi standard non polar	33892256
5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,4TBDMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC(O[C@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1O	4182.1	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 - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-7049000000-b1004dbd46547b987567	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-7313069000-4a0b64a9dd4fa58a5671	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide GC-MS ("5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide,3TMS,#9" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 10V, Positive-QTOF	splash10-00ks-0389300000-3fd56fa68891ac3a7558	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 20V, Positive-QTOF	splash10-000i-0952000000-034a64db20db61d9ab00	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 40V, Positive-QTOF	splash10-000i-1920000000-b4a7ebea72b2e96bd146	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 10V, Negative-QTOF	splash10-03y0-2569700000-470c0aaf8c8f3b61bece	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 20V, Negative-QTOF	splash10-000i-2595000000-2f7ed1a13b6387f10317	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide 40V, Negative-QTOF	splash10-0006-9550000000-7be3f9b7a871d1a1a5a3	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	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

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

124202099

PDB ID

Not Available

ChEBI ID

89550

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide (HMDB0060028)

MOL for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

3D MOL for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

3D SDF for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

3D-SDF for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

PDB for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

3D PDB for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

SMILES for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

INCHI for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

Structure for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

3D Structure for HMDB0060028 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra