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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:20:11 UTC

Update Date

2021-09-14 14:58:42 UTC

HMDB ID

HMDB0060021

Secondary Accession Numbers

HMDB60021

Metabolite Identification

Common Name

trans-isoeugenol-O-glucuronide

Description

trans-isoeugenol-O-glucuronide is a conjugate of trans-isoeugenol and glucuronide. A glucuronide, also known as glucuronoside, is any substance produced by linking glucuronic acid to another substance via a glycosidic bond. The glucuronides belong to the glycosides. Glucuronidation, the conversion of chemical compounds to glucuronides, is a method that animals use to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Enzymes that cleave the glycosidic bond of a glucuronide are called glucuronidases. (Wikipedia)

Structure

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

HMDB0060021
     RDKit          3D
trans-isoeugenol-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.8645    0.9569   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.6527   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    0.8721   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    0.6028   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.8641   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.6285   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.1135   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -0.0818   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.5500    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.4463    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.7999    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1712    2.0634    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    2.5014   -0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.7888    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.3770    0.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5379   -0.0516   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.4966   -0.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3517   -2.6386   -0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -1.8087    0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6079   -2.6683   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.1432    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.6452    1.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.9006    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.1042    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    1.6442   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    1.4766   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    0.0202   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.2633    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    1.2706   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.2599   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8428   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.8322    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.8418   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    3.7887    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.7492    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    0.3153   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.0786   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -3.1381   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.3330    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -2.5523   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5819    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.4055    3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.0255    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -0.1110    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  4  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 17 37  1  6
 18 38  1  0
 19 39  1  1
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
M  END

Isoeugenol
  Mrv1652304062013152D          

 24 25  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
   -1.5114    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    1.0240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9403    0.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2258   -0.2136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5114    0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6548   -0.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    2.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 18 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060021

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C)=CC=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+/t11-,12-,13+,14-,16?/m0/s1

> <INCHI_KEY>
HBQGHTRBYUFZLV-MIJQFFSFSA-N

> <FORMULA>
C16H20O8

> <MOLECULAR_WEIGHT>
340.3252

> <EXACT_MASS>
340.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.315333124634684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.6875527360000001

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21669014401278

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.15758303350935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063836

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
81.87370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060021
     RDKit          3D
trans-isoeugenol-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.8645    0.9569   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.6527   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    0.8721   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    0.6028   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.8641   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.6285   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.1135   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -0.0818   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.5500    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.4463    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.7999    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1712    2.0634    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    2.5014   -0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.7888    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.3770    0.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5379   -0.0516   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.4966   -0.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3517   -2.6386   -0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -1.8087    0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6079   -2.6683   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.1432    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.6452    1.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.9006    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.1042    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    1.6442   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    1.4766   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    0.0202   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.2633    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    1.2706   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.2599   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8428   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.8322    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.8418   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    3.7887    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.7492    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    0.3153   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.0786   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -3.1381   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.3330    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -2.5523   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5819    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.4055    3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.0255    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -0.1110    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  4  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 17 37  1  6
 18 38  1  0
 19 39  1  1
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Isoeugenol                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.821   1.911   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.155   2.681   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.489   1.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.489   0.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.155  -0.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.821   0.371   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.822  -0.399   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.822   2.681   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.488  -0.399   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.156   1.911   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.822   4.221   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.155  -1.939   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   18   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18   24                                                  
CONECT   18   13   17   21                                                  
CONECT   19   16                                                            
CONECT   20   15   22   23                                                  
CONECT   21   18                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0060021
HETATM    1  C1  UNL     1       6.865   0.957  -1.024  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.449   0.653  -0.580  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.451   0.872  -1.408  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.069   0.603  -1.046  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.072   0.864  -1.984  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.758   0.628  -1.694  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.348   0.113  -0.443  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.979  -0.082  -0.263  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.734  -0.550   0.779  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.617   0.446   1.233  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.479   0.800   0.205  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.171   2.063   0.430  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.980   2.501  -0.420  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.942   2.789   1.583  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.449  -0.377   0.042  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.538  -0.052  -0.730  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.616  -1.497  -0.579  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.352  -2.639  -0.791  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.511  -1.809   0.405  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.608  -2.668  -0.221  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.329  -0.143   0.479  1.00  0.00           C  
HETATM   22  O8  UNL     1       1.041  -0.645   1.726  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.054  -0.901   2.652  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.648   0.104   0.159  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.301   1.644  -0.248  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.864   1.477  -1.982  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.455   0.020  -1.046  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.262   0.263   0.398  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.686   1.271  -2.397  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.382   1.260  -2.947  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.004   0.843  -2.447  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.149  -0.832   1.669  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.870   0.842  -0.743  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.835   3.789   1.607  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.726  -0.749   1.066  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.238   0.315  -0.106  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.158  -1.079  -1.495  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.096  -3.138  -1.607  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.896  -2.333   1.300  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.601  -2.552  -1.204  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.805  -1.582   2.198  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.698  -1.406   3.568  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.617   0.025   2.951  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.388  -0.111   0.911  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   28
CONECT    3    4   29
CONECT    4    5    5   24
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   19   32
CONECT   10   11
CONECT   11   12   15   33
CONECT   12   13   13   14
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   39
CONECT   20   40
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   41   42   43
CONECT   24   44
END

HMDB0060021
     RDKit          3D
trans-isoeugenol-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.8645    0.9569   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.6527   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    0.8721   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    0.6028   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.8641   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.6285   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.1135   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -0.0818   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.5500    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.4463    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.7999    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1712    2.0634    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    2.5014   -0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.7888    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.3770    0.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5379   -0.0516   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.4966   -0.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3517   -2.6386   -0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -1.8087    0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6079   -2.6683   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.1432    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.6452    1.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.9006    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.1042    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    1.6442   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    1.4766   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    0.0202   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.2633    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    1.2706   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.2599   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8428   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.8322    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.8418   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    3.7887    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.7492    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    0.3153   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.0786   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -3.1381   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.3330    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -2.5523   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5819    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.4055    3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.0255    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -0.1110    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  4  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 17 37  1  6
 18 38  1  0
 19 39  1  1
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₀O₈

Average Molecular Weight

340.3252

Monoisotopic Molecular Weight

340.115817616

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C)=CC=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+/t11-,12-,13+,14-,16?/m0/s1

InChI Key

HBQGHTRBYUFZLV-MIJQFFSFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Pyran
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0060021)
Kidney (HMDB: HMDB0060021)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060021)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.07 g/L	ALOGPS
logP	0.54	ALOGPS
logP	0.69	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.87 m³·mol⁻¹	ChemAxon
Polarizability	33.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	183.509	31661259
DarkChem	[M-H]-	181.748	31661259
DeepCCS	[M+H]+	177.859	30932474
DeepCCS	[M-H]-	175.463	30932474
DeepCCS	[M-2H]-	208.633	30932474
DeepCCS	[M+Na]+	184.02	30932474
AllCCS	[M+H]+	182.1	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-isoeugenol-O-glucuronide	COC1=CC(\C=C\C)=CC=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4432.0	Standard polar	33892256
trans-isoeugenol-O-glucuronide	COC1=CC(\C=C\C)=CC=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	2855.9	Standard non polar	33892256
trans-isoeugenol-O-glucuronide	COC1=CC(\C=C\C)=CC=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	2912.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-isoeugenol-O-glucuronide,1TMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(OC)=C1	2826.7	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,1TMS,isomer #2	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(OC)=C1	2839.7	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,1TMS,isomer #3	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(OC)=C1	2853.3	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,1TMS,isomer #4	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1	2824.0	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(OC)=C1	2812.0	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TMS,isomer #2	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(OC)=C1	2787.9	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TMS,isomer #3	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(OC)=C1	2814.5	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TMS,isomer #4	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(OC)=C1	2807.3	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TMS,isomer #5	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(OC)=C1	2816.7	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TMS,isomer #6	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(OC)=C1	2812.2	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(OC)=C1	2808.5	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TMS,isomer #2	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(OC)=C1	2827.7	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TMS,isomer #3	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(OC)=C1	2798.5	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TMS,isomer #4	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(OC)=C1	2807.2	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,4TMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(OC)=C1	2855.0	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,1TBDMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(OC)=C1	3103.9	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,1TBDMS,isomer #2	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(OC)=C1	3124.0	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,1TBDMS,isomer #3	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3127.4	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,1TBDMS,isomer #4	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1	3103.2	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TBDMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(OC)=C1	3327.6	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TBDMS,isomer #2	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(OC)=C1	3303.3	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TBDMS,isomer #3	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3319.7	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TBDMS,isomer #4	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(OC)=C1	3334.9	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TBDMS,isomer #5	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3327.2	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,2TBDMS,isomer #6	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3330.6	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TBDMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(OC)=C1	3532.5	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TBDMS,isomer #2	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3564.7	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TBDMS,isomer #3	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3523.5	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,3TBDMS,isomer #4	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3528.2	Semi standard non polar	33892256
trans-isoeugenol-O-glucuronide,4TBDMS,isomer #1	C/C=C/C1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3743.7	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 - trans-isoeugenol-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9263000000-28ef517776b4aebf3a15	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-isoeugenol-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-03di-4111159000-9744a90b907a34da36d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-isoeugenol-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-isoeugenol-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 - trans-isoeugenol-O-glucuronide 10V, Positive-QTOF	splash10-01b9-0906000000-48cbd9daf96a67bbba35	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 20V, Positive-QTOF	splash10-014i-0900000000-c3db8e6c9206bcc97a2c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 40V, Positive-QTOF	splash10-00ke-4900000000-1717b89821326688d18d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 10V, Negative-QTOF	splash10-01p9-1938000000-97bafd0181f2e3a2b850	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 20V, Negative-QTOF	splash10-03dj-1911000000-ae2e1e0e7dcf9e248169	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 40V, Negative-QTOF	splash10-03ea-2900000000-61380e7246701c03fac0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 10V, Positive-QTOF	splash10-0006-0109000000-9e37c4f5a599e2fdb541	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 20V, Positive-QTOF	splash10-01wf-0948000000-5a939ca8755a26e1893e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 40V, Positive-QTOF	splash10-017i-3900000000-d7f284fba3aed2db22c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 10V, Negative-QTOF	splash10-000i-0009000000-0e256c0c28d005ee6300	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 20V, Negative-QTOF	splash10-01ot-4924000000-a423a27ea1e11c166fb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-isoeugenol-O-glucuronide 40V, Negative-QTOF	splash10-056a-8941000000-c2f1b4cae7258f7da44f	2021-10-12	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202102

PDB ID

Not Available

ChEBI ID

89553

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 trans-isoeugenol-O-glucuronide (HMDB0060021)

MOL for HMDB0060021 (trans-isoeugenol-O-glucuronide)

3D MOL for HMDB0060021 (trans-isoeugenol-O-glucuronide)

3D SDF for HMDB0060021 (trans-isoeugenol-O-glucuronide)

3D-SDF for HMDB0060021 (trans-isoeugenol-O-glucuronide)

PDB for HMDB0060021 (trans-isoeugenol-O-glucuronide)

3D PDB for HMDB0060021 (trans-isoeugenol-O-glucuronide)

SMILES for HMDB0060021 (trans-isoeugenol-O-glucuronide)

INCHI for HMDB0060021 (trans-isoeugenol-O-glucuronide)

Structure for HMDB0060021 (trans-isoeugenol-O-glucuronide)

3D Structure for HMDB0060021 (trans-isoeugenol-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra