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Showing metabocard for 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (HMDB0059970)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:16:56 UTC
Update Date2021-09-14 15:29:58 UTC
HMDB IDHMDB0059970
Secondary Accession Numbers
  • HMDB59970
Metabolite Identification
Common Name4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
Description4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865999
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

  Mrv1652304062013102D          

 31 32  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -2.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9476   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620   -2.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6620   -3.2116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9476   -3.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2331   -3.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3765   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3765   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0910   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3765   -1.1491    0.0000 O   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
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 25 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 25 29  1  6  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
Download

3D MOL for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

HMDB0059970
     RDKit          3D
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.2619    2.4389    1.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.5444    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.7651    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.2623    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    0.5370    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.8136    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.7812   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    0.0574   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    0.6581   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -0.0337   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747    0.5217    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -1.3238   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -2.0100   -0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -1.8990   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -3.1904   -1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -1.2194   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    1.3259    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    2.1271    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.7492   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    0.4078    0.0571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9340   -0.3319   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -0.9059   -1.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9493    0.0192   -2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -0.4166   -2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    1.3770   -2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052   -1.7948   -0.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7790   -2.7842   -0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -1.0256    0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4826   -0.8379    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.3137    0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2892    0.6157    2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.8441   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -0.3238    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.1122    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    2.3538    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    0.9834    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -1.2467    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    0.3822   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.8454   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791    1.6686    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8964    1.4555    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808   -2.9350   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -3.7917   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.7015   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    3.1635    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.0905    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.0186    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -1.6115   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    1.9478   -3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -2.3162   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -2.9212   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222   -1.6161    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316    0.0992    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    1.1027    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    1.4812    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 16  8  1  0
 30 20  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  1
 22 48  1  6
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  1
 29 53  1  0
 30 54  1  6
 31 55  1  0
M  END
Download

3D SDF for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

  Mrv1652304062013102D          

 31 32  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -2.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9476   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620   -2.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6620   -3.2116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9476   -3.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2331   -3.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3765   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3765   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0910   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3765   -1.1491    0.0000 O   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
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 25 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 25 29  1  6  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059970

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1

> <INCHI_KEY>
GDEQVTXLETYPCM-GELMFUDPSA-N

> <FORMULA>
C18H24O13

> <MOLECULAR_WEIGHT>
448.3754

> <EXACT_MASS>
448.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71493531490084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.2373825130000005

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.081719310971177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.154939705731016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686557309027389

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
96.93239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

HMDB0059970
     RDKit          3D
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.2619    2.4389    1.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.5444    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.7651    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.2623    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    0.5370    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.8136    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.7812   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    0.0574   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    0.6581   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -0.0337   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747    0.5217    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -1.3238   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -2.0100   -0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -1.8990   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -3.1904   -1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -1.2194   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    1.3259    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    2.1271    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.7492   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    0.4078    0.0571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9340   -0.3319   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -0.9059   -1.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9493    0.0192   -2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -0.4166   -2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    1.3770   -2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052   -1.7948   -0.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7790   -2.7842   -0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -1.0256    0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4826   -0.8379    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.3137    0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2892    0.6157    2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.8441   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -0.3238    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.1122    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    2.3538    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    0.9834    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -1.2467    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    0.3822   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.8454   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791    1.6686    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8964    1.4555    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808   -2.9350   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -3.7917   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.7015   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    3.1635    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.0905    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.0186    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -1.6115   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    1.9478   -3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -2.3162   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -2.9212   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222   -1.6161    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316    0.0992    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    1.1027    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    1.4812    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 16  8  1  0
 30 20  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  1
 22 48  1  6
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  1
 29 53  1  0
 30 54  1  6
 31 55  1  0
M  END
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PDB for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.165  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.499  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.499  -3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.165  -4.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.169  -3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.169  -2.145   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.165   0.165   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.502  -1.375   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.502  -4.455   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.832  -4.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.166  -3.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.500  -4.455   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.166  -2.145   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.833  -3.685   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.167  -4.455   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.501  -3.685   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.167  -5.995   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.835  -4.455   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -12.168  -3.685   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.502  -4.455   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.836  -3.685   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -16.169  -4.455   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.169  -5.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.836  -6.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.502  -5.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.503  -3.685   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -17.503  -6.765   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -14.836  -8.305   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.168  -6.765   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -18.837  -4.455   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -17.503  -2.145   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   18                                                       
CONECT   17   15                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   25   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   28                                                  
CONECT   25   20   24   29                                                  
CONECT   26   22   30   31                                                  
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   25                                                            
CONECT   30   26                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END
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3D PDB for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

COMPND    HMDB0059970
HETATM    1  O1  UNL     1      -0.262   2.439   1.739  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.298   1.544   0.883  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.919   0.765   0.582  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.046   1.262   1.452  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.345   0.537   1.235  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.183  -0.814   1.509  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.868   0.781  -0.144  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.168   0.057  -0.355  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.375   0.658  -0.062  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.542  -0.034  -0.270  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.775   0.522   0.007  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.530  -1.324  -0.769  1.00  0.00           C  
HETATM   13  O4  UNL     1       8.710  -2.010  -0.974  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.327  -1.899  -1.052  1.00  0.00           C  
HETATM   15  O5  UNL     1       6.230  -3.190  -1.555  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.123  -1.219  -0.850  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.513   1.326   0.247  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.649   2.127   0.598  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.762   1.749  -0.152  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.109   0.408   0.057  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.934  -0.332  -1.075  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.042  -0.906  -1.628  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.949   0.019  -2.301  1.00  0.00           C  
HETATM   24  O9  UNL     1      -6.996  -0.417  -2.834  1.00  0.00           O  
HETATM   25  O10 UNL     1      -5.693   1.377  -2.371  1.00  0.00           O  
HETATM   26  C16 UNL     1      -5.705  -1.795  -0.606  1.00  0.00           C  
HETATM   27  O11 UNL     1      -4.779  -2.784  -0.237  1.00  0.00           O  
HETATM   28  C17 UNL     1      -6.086  -1.026   0.635  1.00  0.00           C  
HETATM   29  O12 UNL     1      -7.483  -0.838   0.685  1.00  0.00           O  
HETATM   30  C18 UNL     1      -5.442   0.314   0.721  1.00  0.00           C  
HETATM   31  O13 UNL     1      -5.289   0.616   2.095  1.00  0.00           O  
HETATM   32  H1  UNL     1       1.222   0.844  -0.480  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.758  -0.324   0.780  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.783   1.112   2.539  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.193   2.354   1.324  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.086   0.983   1.957  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.706  -1.247   0.762  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.148   0.382  -0.885  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.008   1.845  -0.343  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.379   1.669   0.328  1.00  0.00           H  
HETATM   41  H10 UNL     1       8.896   1.455   0.374  1.00  0.00           H  
HETATM   42  H11 UNL     1       8.781  -2.935  -1.327  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.010  -3.792  -1.747  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.181  -1.701  -1.084  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.378   3.163   0.319  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.808   2.091   1.678  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.352   0.019   0.802  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.663  -1.612  -2.427  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.054   1.948  -3.148  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.553  -2.316  -1.082  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.172  -2.921  -1.002  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.822  -1.616   1.533  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.732   0.099   0.724  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.115   1.103   0.329  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.653   1.481   2.338  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37
CONECT    7    8   38   39
CONECT    8    9    9   16
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   14
CONECT   13   42
CONECT   14   15   16   16
CONECT   15   43
CONECT   16   44
CONECT   17   18
CONECT   18   19   45   46
CONECT   19   20
CONECT   20   21   30   47
CONECT   21   22
CONECT   22   23   26   48
CONECT   23   24   24   25
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   55
END
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SMILES for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

OC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1
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INCHI for HMDB0059970 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valerate-O-methyl-O-glucuronideGenerator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylateGenerator
Chemical FormulaC18H24O13
Average Molecular Weight448.3754
Monoisotopic Molecular Weight448.121690854
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1
InChI KeyGDEQVTXLETYPCM-GELMFUDPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202073
PDB IDNot Available
ChEBI ID88691
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]