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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:18:02 UTC

Update Date

2021-09-14 15:46:44 UTC

HMDB ID

HMDB0059988

Secondary Accession Numbers

HMDB59988

Metabolite Identification

Common Name

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

Description

5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-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

Vanillic acid
  Mrv1652304062013122D          

 28 30  0  0  0  0            999 V2000
    0.3139   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -3.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -3.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6280   -3.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -4.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0570   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  6  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16  7  1  1  0  0  0
 21 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 17  8  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0059988
     RDKit          3D
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1441   -1.7370   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -1.0365   -1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.7210   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.1123   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.8635    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -1.3075    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -0.3006   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    1.0564   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    0.9046    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    0.1967   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    0.3901   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -0.6779   -0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.1777    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.2219    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -0.0443    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.3791    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    0.2914    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.6864    0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0411    2.5763   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.4843   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.8845    0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3357    0.9484   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777    0.4648   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    1.5519   -1.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -0.5362    0.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6375   -1.2685    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.4360    1.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9498   -1.6556    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -1.1947   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.6931   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -2.0346   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.6494   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -1.3626    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -2.3306   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.2545   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3403    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    1.7945   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    1.8755    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    0.2192    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.0651    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.7589    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.2213   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.9936    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    3.4063    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099    1.4129    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    2.5606   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.0798   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.5822    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.2239    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -2.4103    1.2521 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  3  1  0
 27 17  1  0
 12  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  1
 19 44  1  0
 21 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

Vanillic acid
  Mrv1652304062013122D          

 28 30  0  0  0  0            999 V2000
    0.3139   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -3.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -3.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6280   -3.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -4.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0570   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  6  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16  7  1  1  0  0  0
 21 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 17  8  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059988

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1

> <INCHI_KEY>
CISWUCBSWWHCJB-WWHSGRCBSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38020088630479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.18657744466666562

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.319435918522032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0098896142864198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.698826642156832

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
89.80180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059988
     RDKit          3D
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1441   -1.7370   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -1.0365   -1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.7210   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.1123   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.8635    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -1.3075    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -0.3006   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    1.0564   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    0.9046    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    0.1967   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    0.3901   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -0.6779   -0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.1777    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.2219    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -0.0443    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.3791    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    0.2914    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.6864    0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0411    2.5763   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.4843   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.8845    0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3357    0.9484   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777    0.4648   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    1.5519   -1.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -0.5362    0.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6375   -1.2685    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.4360    1.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9498   -1.6556    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -1.1947   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.6931   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -2.0346   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.6494   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -1.3626    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -2.3306   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.2545   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3403    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    1.7945   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    1.8755    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    0.2192    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.0651    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.7589    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.2213   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.9936    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    3.4063    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099    1.4129    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    2.5606   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.0798   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.5822    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.2239    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -2.4103    1.2521 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  3  1  0
 27 17  1  0
 12  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  1
 19 44  1  0
 21 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Vanillic acid                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.586  -0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.748  -1.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.748  -2.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.586  -3.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.919  -2.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.919  -1.210   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.040  -5.060   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.253  -3.520   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.082  -0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.415  -1.210   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.661  -0.305   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.907  -1.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.431  -2.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.891  -2.675   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.371  -0.734   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.706  -5.830   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.373  -5.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.039  -5.830   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.039  -7.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.373  -8.140   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.706  -7.370   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.373  -9.680   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.706 -10.450   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.039 -10.450   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.705  -8.140   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.705  -5.060   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.184  -4.854   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.184  -6.394   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1                                                       
CONECT    7   16                                                            
CONECT    8    5   17                                                       
CONECT    9    2   10                                                       
CONECT   10    9   14   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   12                                                            
CONECT   16    7   21   17                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   16   20                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19                                                            
CONECT   26   18                                                            
CONECT   27    4   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0059988
HETATM    1  C1  UNL     1      -0.144  -1.737  -2.410  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.527  -1.036  -1.247  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.430  -0.721  -0.269  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.749  -1.112  -0.475  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.769  -0.864   0.403  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.161  -1.308   0.170  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.886  -0.301  -0.658  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.947   1.056  -0.012  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.219   0.905   0.838  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.091   0.197  -0.135  1.00  0.00           C  
HETATM   11  O2  UNL     1       8.342   0.390  -0.267  1.00  0.00           O  
HETATM   12  O3  UNL     1       6.270  -0.678  -0.829  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.426  -0.178   1.556  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.146   0.222   1.792  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.100  -0.044   0.870  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.142   0.379   1.167  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.330   0.291   0.524  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.965   1.686   0.296  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.041   2.576  -0.200  1.00  0.00           O  
HETATM   20  O6  UNL     1      -4.044   1.484  -0.562  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.061   0.884   0.176  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.336   0.948  -0.533  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.378   0.465  -0.039  1.00  0.00           O  
HETATM   24  O8  UNL     1      -6.405   1.552  -1.772  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.620  -0.536   0.472  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.638  -1.269   1.055  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.396  -0.436   1.366  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.950  -1.656   1.811  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.638  -1.195  -2.967  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.331  -2.693  -2.045  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.005  -2.035  -3.028  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.959  -1.649  -1.400  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.650  -1.363   1.187  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.198  -2.331  -0.260  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.488  -0.255  -1.697  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.085   1.340   0.581  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.155   1.795  -0.821  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.601   1.876   1.151  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.967   0.219   1.674  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.155   0.065   2.325  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.886   0.759   2.697  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.359  -0.221  -0.452  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.382   1.994   1.278  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.060   3.406   0.334  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.110   1.413   1.150  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.371   2.561  -1.916  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.309  -1.080  -0.449  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.237  -1.582   0.334  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.648   0.224   2.195  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.193  -2.410   1.252  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   32
CONECT    5    6   13   13
CONECT    6    7   33   34
CONECT    7    8   12   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   11   12
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16
CONECT   16   17
CONECT   17   18   27   42
CONECT   18   19   20   43
CONECT   19   44
CONECT   20   21
CONECT   21   22   25   45
CONECT   22   23   23   24
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

HMDB0059988
     RDKit          3D
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1441   -1.7370   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -1.0365   -1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.7210   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.1123   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.8635    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -1.3075    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -0.3006   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    1.0564   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    0.9046    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    0.1967   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    0.3901   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -0.6779   -0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.1777    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.2219    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -0.0443    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.3791    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    0.2914    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.6864    0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0411    2.5763   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.4843   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.8845    0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3357    0.9484   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777    0.4648   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    1.5519   -1.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -0.5362    0.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6375   -1.2685    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.4360    1.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9498   -1.6556    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -1.1947   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.6931   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -2.0346   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.6494   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -1.3626    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -2.3306   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.2545   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3403    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    1.7945   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    1.8755    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    0.2192    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.0651    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.7589    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.2213   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.9936    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    3.4063    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099    1.4129    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    2.5606   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.0798   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.5822    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.2239    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -2.4103    1.2521 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  3  1  0
 27 17  1  0
 12  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  1
 19 44  1  0
 21 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₈H₂₂O₁₀

Average Molecular Weight

398.3613

Monoisotopic Molecular Weight

398.121296924

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1

InChI Identifier

InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1

InChI Key

CISWUCBSWWHCJB-WWHSGRCBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Pyran
Oxane
Monosaccharide
Hydroxy acid
Tetrahydrofuran
Hemiacetal
Secondary alcohol
1,2-diol
Carboxylic acid ester
Lactone
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Organ

Liver (HMDB: HMDB0059988)
Kidney (HMDB: HMDB0059988)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059988)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	3.41 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-0.19	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.8 m³·mol⁻¹	ChemAxon
Polarizability	38.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.182	31661259
DarkChem	[M-H]-	189.579	31661259
DeepCCS	[M+H]+	185.558	30932474
DeepCCS	[M-H]-	183.163	30932474
DeepCCS	[M-2H]-	216.045	30932474
DeepCCS	[M+Na]+	191.471	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	190.9	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.37 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1108 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1771.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	333.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	387.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	472.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	789.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	407.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1225.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	155.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide	COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1	4555.2	Standard polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide	COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1	3187.5	Standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide	COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1	3565.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	3288.1	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O	3295.7	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	3294.8	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O	3268.6	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O	3232.7	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C	3270.3	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	3285.8	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3255.6	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3276.6	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #6	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3254.1	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)O[C@@H]1O[Si](C)(C)C	3206.2	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3218.6	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C	3259.5	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3220.4	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,4TMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)O[C@@H]1O[Si](C)(C)C	3178.4	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	3541.2	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3554.2	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3566.0	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3541.8	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3699.2	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C(C)(C)C	3725.9	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3717.2	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3736.3	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #5	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3738.3	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #6	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3729.9	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[Si](C)(C)C(C)(C)C	3879.1	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #2	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3879.8	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #3	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C(C)(C)C	3894.1	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #4	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)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	3904.7	Semi standard non polar	33892256
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,4TBDMS,isomer #1	COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[Si](C)(C)C(C)(C)C	4032.4	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'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ugi-5239000000-ff7b8659128eaee58eab	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2010029000-0c2458fb0b3c075e8acc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-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'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-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 - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 10V, Positive-QTOF	splash10-001j-0009000000-4ff76bc89cae126d87c8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 20V, Positive-QTOF	splash10-0fn9-1429000000-0df0c9a936972d68afc2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 40V, Positive-QTOF	splash10-009i-2910000000-a96d2650f5674041a6b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 10V, Negative-QTOF	splash10-0udj-0119000000-fa2798a33ce1e7259f28	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 20V, Negative-QTOF	splash10-00di-4498000000-36e3d3e6fb8e3c13f835	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 40V, Negative-QTOF	splash10-05dm-9860000000-46a803d70462de22c076	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

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

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
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)	Male	Normal	22827565	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

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

124202076

PDB ID

Not Available

ChEBI ID

88694

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'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (HMDB0059988)

MOL for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

3D MOL for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

3D SDF for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

3D-SDF for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

PDB for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

3D PDB for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

SMILES for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

INCHI for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

Structure for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

3D Structure for HMDB0059988 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra