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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:19:01 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240526

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Homovanillic acid 4-glucuronide

Description

Homovanillic acid 4-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. Based on a literature review very few articles have been published on Homovanillic acid 4-glucuronide.

Structure

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


  Mrv1652310111917192D          

 30 31  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 12 20  1  1  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23  8  1  0  0  0  0
 24  7  1  0  0  0  0
 15 24  1  6  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  6  0  0  0
 12 28  1  6  0  0  0
 13 29  1  1  0  0  0
 15 30  1  1  0  0  0
M  END

HMDB0240526
     RDKit          3D
Homovanillic acid 4-glucuronide
 43 44  0  0  0  0  0  0  0  0999 V2000
    2.3649    3.2802   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    2.2730   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.9709   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.5779   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -0.7173   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.1247   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.0444    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.6678    2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -1.3771    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -1.6571    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.3071    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.0030   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.4220   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.3859    0.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3641   -0.2849   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.8732   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3673   -0.7043   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -1.1566   -2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.0577   -3.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.2005    0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7470   -1.1584    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.8679    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2359    1.8517   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.1244    1.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7722   -0.9812    2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    3.1923    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    3.0945   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.2890   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    1.3535   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -0.4872   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.1675   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6478   -0.8643    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -2.7043    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.1114    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -1.4286    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.9541   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.6117   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.2621   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -1.1513    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    1.2929    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    2.2522    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    0.7052    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.8575    2.9933 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  2  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  1
 16 36  1  1
 19 37  1  0
 20 38  1  6
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END


  Mrv1652310111917192D          

 30 31  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 12 20  1  1  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23  8  1  0  0  0  0
 24  7  1  0  0  0  0
 15 24  1  6  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  6  0  0  0
 12 28  1  6  0  0  0
 13 29  1  1  0  0  0
 15 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240526

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
CXBMXYMXMRBMJY-DKBOKBLXSA-N

> <FORMULA>
C15H18O10

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96055897274404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.7980360373333328

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.653097589019771

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9773414080285465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976057346

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
77.82150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240526
     RDKit          3D
Homovanillic acid 4-glucuronide
 43 44  0  0  0  0  0  0  0  0999 V2000
    2.3649    3.2802   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    2.2730   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.9709   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.5779   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -0.7173   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.1247   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.0444    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.6678    2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -1.3771    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -1.6571    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.3071    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.0030   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.4220   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.3859    0.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3641   -0.2849   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.8732   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3673   -0.7043   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -1.1566   -2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.0577   -3.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.2005    0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7470   -1.1584    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.8679    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2359    1.8517   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.1244    1.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7722   -0.9812    2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    3.1923    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    3.0945   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.2890   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    1.3535   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -0.4872   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.1675   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6478   -0.8643    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -2.7043    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.1114    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -1.4286    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.9541   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.6117   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.2621   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -1.1513    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    1.2929    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    2.2522    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    0.7052    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.8575    2.9933 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  2  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  1
 16 36  1  1
 19 37  1  0
 20 38  1  6
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    6    9                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    8   24                                                  
CONECT    8    4    7   23                                                  
CONECT    9    5   16   17                                                  
CONECT   10   11   12   18   26                                             
CONECT   11   10   13   19   27                                             
CONECT   12   10   15   20   28                                             
CONECT   13   11   14   25   29                                             
CONECT   14   13   21   22                                                  
CONECT   15   12   24   25   30                                             
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23    1    8                                                       
CONECT   24    7   15                                                       
CONECT   25   13   15                                                       
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   15                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0240526
HETATM    1  C1  UNL     1       2.365   3.280  -0.758  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.393   2.273  -0.531  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.820   0.971  -0.341  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.138   0.578  -0.357  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.535  -0.717  -0.166  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.956  -1.125  -0.186  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.545  -1.044   1.168  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.836  -0.668   2.126  1.00  0.00           O  
HETATM    9  O3  UNL     1       6.861  -1.377   1.393  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.555  -1.657   0.050  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.202  -1.307   0.075  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.832   0.003  -0.120  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.463   0.422  -0.110  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.567  -0.386   0.093  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.364  -0.285  -1.052  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.608  -0.873  -0.880  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.367  -0.704  -2.164  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.518  -1.157  -2.248  1.00  0.00           O  
HETATM   19  O7  UNL     1      -3.824  -0.058  -3.262  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.428  -0.200   0.190  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.747  -1.158   1.150  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.523   0.868   0.821  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.236   1.852  -0.089  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.308   0.124   1.318  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.772  -0.981   2.031  1.00  0.00           O  
HETATM   26  H1  UNL     1       3.177   3.192   0.009  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.865   3.095  -1.744  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.933   4.289  -0.766  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.890   1.354  -0.532  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.517  -0.487  -0.902  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.084  -2.167  -0.541  1.00  0.00           H  
HETATM   32  H7  UNL     1       7.648  -0.864   1.054  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.804  -2.704   0.208  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.519  -2.111   0.251  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.268  -1.429   0.248  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.519  -1.954  -0.683  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.066   0.612  -3.111  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.358   0.262  -0.196  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.707  -1.151   1.315  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.027   1.293   1.718  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.338   2.252   0.013  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.673   0.705   1.984  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.792  -0.858   2.993  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   29
CONECT    5    6   10   10
CONECT    6    7   30   31
CONECT    7    8    8    9
CONECT    9   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14
CONECT   14   15   24   35
CONECT   15   16
CONECT   16   17   20   36
CONECT   17   18   18   19
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   24   40
CONECT   23   41
CONECT   24   25   42
CONECT   25   43
END

HMDB0240526
     RDKit          3D
Homovanillic acid 4-glucuronide
 43 44  0  0  0  0  0  0  0  0999 V2000
    2.3649    3.2802   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    2.2730   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.9709   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.5779   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -0.7173   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.1247   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.0444    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.6678    2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -1.3771    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -1.6571    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.3071    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.0030   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.4220   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.3859    0.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3641   -0.2849   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.8732   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3673   -0.7043   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -1.1566   -2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.0577   -3.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.2005    0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7470   -1.1584    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.8679    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2359    1.8517   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.1244    1.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7722   -0.9812    2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    3.1923    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    3.0945   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.2890   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    1.3535   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -0.4872   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.1675   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6478   -0.8643    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -2.7043    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.1114    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -1.4286    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.9541   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.6117   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.2621   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -1.1513    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    1.2929    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    2.2522    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    0.7052    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.8575    2.9933 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  2  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  1
 16 36  1  1
 19 37  1  0
 20 38  1  6
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Homovanillate 4-glucuronide	Generator
4-(Carboxymethyl)-2-methoxyphenyl b-D-glucopyranosiduronate	HMDB
4-(Carboxymethyl)-2-methoxyphenyl b-D-glucopyranosiduronic acid	HMDB
4-(Carboxymethyl)-2-methoxyphenyl beta-D-glucopyranosiduronate	HMDB
4-(Carboxymethyl)-2-methoxyphenyl β-D-glucopyranosiduronate	HMDB
4-(Carboxymethyl)-2-methoxyphenyl β-D-glucopyranosiduronic acid	HMDB
(4-Hydroxy-3-methoxyphenyl)acetic acid glucuronide	HMDB
3'-Methoxy-4'-hydroxyphenylacetic acid glucuronide	HMDB
3-Methoxy-4-hydroxyphenylacetic acid glucuronide	HMDB
3’-methoxy-4’-hydroxyphenylacetic acid glucuronide	HMDB
4-Hydroxy-3-methoxybenzeneacetic acid glucuronide	HMDB
Homovanillic acid glucuronide	HMDB
Vanilacetic acid glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-[4-(Carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₁₈O₁₀

Average Molecular Weight

358.299

Monoisotopic Molecular Weight

358.08999678

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

InChI Key

CXBMXYMXMRBMJY-DKBOKBLXSA-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
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Oxacycle
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240526)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240526)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240526)

Tea

Tea products (HMDB: HMDB0240526)

Fat and oil

Olive oil (HMDB: HMDB0240526)

Fruit

Fruits (HMDB: HMDB0240526)

Vegetable

Vegetables (HMDB: HMDB0240526)

Legumes (HMDB: HMDB0240526)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240526)

Nut

Nuts (HMDB: HMDB0240526)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240526)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.63	ALOGPS
logP	-0.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.82 m³·mol⁻¹	ChemAxon
Polarizability	32.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.539	30932474
DeepCCS	[M-H]-	166.821	30932474
DeepCCS	[M-2H]-	201.201	30932474
DeepCCS	[M+Na]+	176.728	30932474

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 × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.01 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5515 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1196.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	66.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	314.5 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	398.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	169.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	676.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	258.8 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	1350.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	610.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	220.2 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	396.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homovanillic acid 4-glucuronide	[H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4720.3	Standard polar	33892256
Homovanillic acid 4-glucuronide	[H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2873.7	Standard non polar	33892256
Homovanillic acid 4-glucuronide	[H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3040.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homovanillic acid 4-glucuronide,1TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2869.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TMS,isomer #2	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2904.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TMS,isomer #3	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2912.9	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TMS,isomer #4	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2907.9	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TMS,isomer #5	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2914.6	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2795.7	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #10	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2875.6	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #2	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2815.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #3	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2835.1	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #4	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2817.8	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #5	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2860.4	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #6	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2864.1	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #7	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2851.6	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #8	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2878.7	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TMS,isomer #9	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2888.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2795.6	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #10	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2886.1	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #2	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2815.8	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #3	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2796.3	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #4	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2821.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #5	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2834.8	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #6	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2817.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #7	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2881.1	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #8	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2901.1	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TMS,isomer #9	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2873.7	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2852.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TMS,isomer #2	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2883.3	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TMS,isomer #3	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2847.8	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TMS,isomer #4	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2840.9	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TMS,isomer #5	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2916.5	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,5TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2904.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3165.4	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TBDMS,isomer #2	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3191.4	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TBDMS,isomer #3	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3162.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TBDMS,isomer #4	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3172.3	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,1TBDMS,isomer #5	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3174.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3377.3	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #10	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3359.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #2	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3378.8	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #3	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3387.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #4	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3388.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #5	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3383.9	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #6	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3380.5	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #7	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3385.7	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #8	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3356.7	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,2TBDMS,isomer #9	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3366.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3574.3	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #10	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3538.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #2	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3567.9	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #3	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3578.3	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #4	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3555.1	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #5	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3569.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #6	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3558.9	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #7	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3549.5	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #8	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3592.2	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,3TBDMS,isomer #9	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3548.1	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3706.5	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TBDMS,isomer #2	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3746.0	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TBDMS,isomer #3	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3708.5	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TBDMS,isomer #4	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3712.9	Semi standard non polar	33892256
Homovanillic acid 4-glucuronide,4TBDMS,isomer #5	COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3751.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Homovanillic acid 4-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 - Homovanillic acid 4-glucuronide 10V, Positive-QTOF	splash10-05o3-0719000000-04c2aa401d187d101e1c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Positive-QTOF	splash10-00m0-0901000000-fd19e38e717e7659857b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Positive-QTOF	splash10-00kr-1900000000-76a864d8bf55ca411d80	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 10V, Negative-QTOF	splash10-0bu0-0529000000-9d5b5be82367981e141c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Negative-QTOF	splash10-001r-1922000000-5ea02bf9a3f7a5a24d40	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Negative-QTOF	splash10-00lr-2900000000-c39d968948f2d3b18b29	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 10V, Negative-QTOF	splash10-01p2-0498000000-d39357c0d7e97bfa21fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Negative-QTOF	splash10-052s-4922000000-3992bc54294bd75fcf01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Negative-QTOF	splash10-000i-4910000000-4ff47b801120378b7195	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 10V, Positive-QTOF	splash10-0bt9-0219000000-3578158ac968a71c9f39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Positive-QTOF	splash10-000i-0943000000-94475aa1ecde236ea891	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Positive-QTOF	splash10-0079-1910000000-c57086a335be92a02c6b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093719

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

122372628

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Homovanillic acid 4-glucuronide (HMDB0240526)

MOL for HMDB0240526 (Homovanillic acid 4-glucuronide)

3D MOL for HMDB0240526 (Homovanillic acid 4-glucuronide)

3D SDF for HMDB0240526 (Homovanillic acid 4-glucuronide)

3D-SDF for HMDB0240526 (Homovanillic acid 4-glucuronide)

PDB for HMDB0240526 (Homovanillic acid 4-glucuronide)

3D PDB for HMDB0240526 (Homovanillic acid 4-glucuronide)

SMILES for HMDB0240526 (Homovanillic acid 4-glucuronide)

INCHI for HMDB0240526 (Homovanillic acid 4-glucuronide)

Structure for HMDB0240526 (Homovanillic acid 4-glucuronide)

3D Structure for HMDB0240526 (Homovanillic acid 4-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra