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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:53 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031695

Secondary Accession Numbers

HMDB31695

Metabolite Identification

Common Name

xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside

Description

xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside, also known as 5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside.

Structure

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


  Mrv0541 05061306042D          

 25 26  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
M  END

HMDB0031695
     RDKit          3D
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.4768    4.0424   -0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    3.4203   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    3.5577    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    2.5744   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    1.1672   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.2894   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.6848    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.3506    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.4643    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -2.4565    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -2.2967    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -1.1793   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.2097   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.0457    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.3287   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.7549    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -1.5306    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -2.5847   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -3.3812   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -0.8171    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -1.6748    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    0.3642   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    1.0753   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    1.2072    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    2.4355   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    4.2455    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    3.0766   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    2.5544   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.6647   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.1522   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.7177   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.6380    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.6864    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -1.6400    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -3.3321    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -3.0423    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -1.0435   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    0.6518   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.0035   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -2.1179    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -2.1359   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -3.2506   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -3.7614    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -0.4214    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -1.1460   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.0616   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    1.1118   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.2470    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    3.1533    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  8  1  0
 24 15  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061306042D          

 25 26  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031695

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC(CCC2=CC=CC=C2)CC(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)

> <INCHI_KEY>
HRYIDVZLDQBLFF-UHFFFAOYSA-N

> <FORMULA>
C17H24O8

> <MOLECULAR_WEIGHT>
356.3677

> <EXACT_MASS>
356.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94991801120451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.05694661233333379

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21059804482122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.239136818783025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835429406373

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
85.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031695
     RDKit          3D
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.4768    4.0424   -0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    3.4203   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    3.5577    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    2.5744   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    1.1672   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.2894   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.6848    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.3506    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.4643    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -2.4565    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -2.2967    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -1.1793   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.2097   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.0457    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.3287   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.7549    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -1.5306    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -2.5847   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -3.3812   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -0.8171    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -1.6748    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    0.3642   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    1.0753   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    1.2072    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    2.4355   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    4.2455    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    3.0766   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    2.5544   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.6647   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.1522   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.7177   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.6380    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.6864    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -1.6400    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -3.3321    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -3.0423    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -1.0435   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    0.6518   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.0035   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -2.1179    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -2.1359   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -3.2506   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -3.7614    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -0.4214    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -1.1460   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.0616   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    1.1118   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.2470    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    3.1533    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  8  1  0
 24 15  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   11   13                                                       
CONECT    9   12   18                                                       
CONECT   10    4    5    6                                                  
CONECT   11    7    8   24                                                  
CONECT   12    9   14   25                                                  
CONECT   13    8   19   20                                                  
CONECT   14   12   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   24   25                                                  
CONECT   18    9                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   11   17                                                       
CONECT   25   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0031695
HETATM    1  O1  UNL     1      -2.477   4.042  -0.694  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.440   3.420  -0.361  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.992   3.558   0.944  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.712   2.574  -1.297  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.470   1.167  -0.925  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.649   0.289  -0.687  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.562   0.685   0.422  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.641  -0.351   0.485  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.432  -1.464   1.261  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.418  -2.456   1.340  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.585  -2.297   0.635  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.808  -1.179  -0.149  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.795  -0.210  -0.201  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.354   1.046   0.212  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.496   0.329  -0.076  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.540  -0.755   0.793  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.655  -1.531   0.737  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.606  -2.585  -0.343  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.745  -3.381  -0.388  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.956  -0.817   0.673  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.918  -1.675   0.148  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.882   0.364  -0.298  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.055   1.075  -0.350  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.697   1.207   0.197  1.00  0.00           C  
HETATM   25  O8  UNL     1       2.659   2.435  -0.402  1.00  0.00           O  
HETATM   26  H1  UNL     1      -0.253   4.246   1.107  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.266   3.077  -1.570  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.243   2.554  -2.308  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.105   0.665  -1.763  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.274   0.152  -1.617  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.221  -0.718  -0.386  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.061   1.638   0.263  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.993   0.686   1.389  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.534  -1.640   1.834  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.289  -3.332   1.931  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.362  -3.042   0.676  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.718  -1.043  -0.706  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.989   0.652  -0.817  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.533  -0.004  -1.129  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.671  -2.118   1.708  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.496  -2.136  -1.361  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.726  -3.251  -0.213  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.840  -3.761   0.544  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.297  -0.421   1.655  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.702  -1.146  -0.143  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.567  -0.062  -1.263  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.324   1.112  -1.315  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.813   1.247   1.303  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.013   3.153   0.217  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   14   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9    9   13
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   38
CONECT   14   15
CONECT   15   16   24   39
CONECT   16   17
CONECT   17   18   20   40
CONECT   18   19   41   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
END

HMDB0031695
     RDKit          3D
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.4768    4.0424   -0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    3.4203   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    3.5577    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    2.5744   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    1.1672   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.2894   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.6848    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.3506    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.4643    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -2.4565    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -2.2967    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -1.1793   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.2097   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.0457    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.3287   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.7549    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -1.5306    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -2.5847   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -3.3812   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -0.8171    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -1.6748    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    0.3642   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    1.0753   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    1.2072    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    2.4355   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    4.2455    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    3.0766   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    2.5544   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.6647   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.1522   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.7177   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.6380    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.6864    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -1.6400    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -3.3321    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -3.0423    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -1.0435   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    0.6518   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.0035   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -2.1179    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -2.1359   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -3.2506   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -3.7614    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -0.4214    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -1.1460   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.0616   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    1.1118   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.2470    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    3.1533    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  8  1  0
 24 15  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
XI-3-hydroxy-5-phenylpentanoate O-b-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoate O-beta-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoate O-β-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoic acid O-b-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoic acid O-β-D-glucopyranoside	Generator
5-Phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate	HMDB

Chemical Formula

C₁₇H₂₄O₈

Average Molecular Weight

356.3677

Monoisotopic Molecular Weight

356.147117744

IUPAC Name

5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid

Traditional Name

5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(CCC2=CC=CC=C2)CC(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)

InChI Key

HRYIDVZLDQBLFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Sugar acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031695)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031695)

Source

Endogenous

Endogenous (HMDB: HMDB0031695)

Plant

Plant (HMDB: HMDB0031695)

Animal

Animal (HMDB: HMDB0031695)

Exogenous

Food

Food (HMDB: HMDB0031695)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031695)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031695)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031695)

Lipid metabolism pathway (HMDB: HMDB0031695)

Biochemical process

Lipid transport (HMDB: HMDB0031695)

Role

Biological role

Energy source (HMDB: HMDB0031695)

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	6.91 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-0.057	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.1 m³·mol⁻¹	ChemAxon
Polarizability	35.95 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]+	183.537	31661259
DarkChem	[M-H]-	180.572	31661259
DeepCCS	[M+H]+	175.376	30932474
DeepCCS	[M-H]-	173.018	30932474
DeepCCS	[M-2H]-	206.828	30932474
DeepCCS	[M+Na]+	182.31	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	181.9	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.94 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6475 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	132.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1556.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.3 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	379.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	219.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	726.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	373.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1110.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	349.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	202.7 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	120.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside	OCC1OC(OC(CCC2=CC=CC=C2)CC(O)=O)C(O)C(O)C1O	4412.1	Standard polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside	OCC1OC(OC(CCC2=CC=CC=C2)CC(O)=O)C(O)C(O)C1O	3134.0	Standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside	OCC1OC(OC(CCC2=CC=CC=C2)CC(O)=O)C(O)C(O)C1O	3015.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O)C1O	3032.6	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O)C1O	2953.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC(CCC2=CC=CC=C2)CC(=O)O)OC(CO)C(O)C1O	2991.0	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C1O	2969.6	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C1O	2998.7	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O)C(O)C1O	2896.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C1O[Si](C)(C)C	2943.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O	2953.0	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O	2927.9	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C	2963.1	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2900.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2873.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2876.7	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C)C1O	2936.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC(CCC2=CC=CC=C2)CC(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	2941.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2834.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2918.0	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2828.2	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2850.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2895.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2911.6	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2900.1	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2830.7	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2843.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2818.1	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2795.6	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2816.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2808.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2879.3	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2776.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2802.2	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O)C1O	3264.6	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O)C1O	3218.0	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC(CCC2=CC=CC=C2)CC(=O)O)OC(CO)C(O)C1O	3260.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C1O	3244.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C1O	3274.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3372.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3411.3	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3409.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3396.1	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3421.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3388.2	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3363.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3374.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3406.0	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC(CCC2=CC=CC=C2)CC(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3407.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3532.4	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3520.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3536.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3539.6	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3554.9	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3556.5	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3554.2	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3517.8	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3521.2	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3521.7	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3699.3	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3696.6	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3688.1	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(CCC2=CC=CC=C2)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3702.3	Semi standard non polar	33892256
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3657.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-9855000000-df1f4f56e740fa504e57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-0059-4442059000-7d60976b963f54b65932	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 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 - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-0571-0905000000-ef4e77e22851c8b601c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-002b-0900000000-3a6babed97a7212b5d7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-002e-3900000000-27fcc640105295a172a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-0a4l-1918000000-dbe97eaef8f930897e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-054p-2912000000-2a1380235177b97e287f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-052g-5900000000-7d294747d9305add2d88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-0a4j-1908000000-37141bff79a2f18ecc94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-000b-1932000000-47849638ea69e5cba13e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-05mn-5900000000-6e6aaa1925bfbb633cea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-0a4i-2906000000-0558e5e2660f7e0eb644	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-0a4i-9522000000-3a81a73ae08fb5b8e0ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0554-6900000000-5b35b61e40a0d2a6cfd5	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008358

KNApSAcK ID

Not Available

Chemspider ID

17614400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16681750

PDB ID

Not Available

ChEBI ID

167942

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside (HMDB0031695)

MOL for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

3D MOL for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

3D SDF for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

3D-SDF for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

PDB for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

3D PDB for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

SMILES for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

INCHI for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

Structure for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

3D Structure for HMDB0031695 (xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra