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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:20:09 UTC

Update Date

2021-09-14 15:44:45 UTC

HMDB ID

HMDB0013118

Secondary Accession Numbers

HMDB13118

Metabolite Identification

Common Name

Xanthurenate-8-O-beta-D-glucoside

Description

Xanthurenic acid 8-O-beta-D-glucoside, a fluorescent metabolite, has been isolated from heads of eye-color mutants of Drosophila melanogaster. Only a few mutations cause it to accumulate, viz. cardinal (cd), dark red brown (drb), Henna-recessive (Hnr), purple (pr), Punch2 (Pu2), Punch-Grape (PuGr), and scarlet (st). After purification by ion-exchange chromatography, the spectroscopic, chemical, and enzymatic analyses revealed that it is a novel quinoline derivative. Feeding experiments suggest that this glucoside is synthesized from 3-hydroxykynurenine and that free xanthurenic acid is not a precursor. The results from the analysis for its occurrence in double mutants, together with the fact that xanthurenic acid 8-glucoside share the same precursor as xanthurenic acid and xanthommatin, suggest that xanthurenic acid 8-glucoside formation is closely related to the regulation of the last step in the biosynthesis of xanthommatin.[PMID: 3922986 ]. Xanthurenic acid 8-glucoside is a side metabolite of the tryptophan-xanthommatin pathway in Drosophila. From 3-hydroxykynurenine, two biosynthetic pathways can be envisaged, one via xanthurenic acid, and another via 3-O-glucoside of 3-hydroxykynurenine. Evidence is presented to show that the synthesis takes place via xanthurenic acid. (a) the Drosophila melanogaster vermilion purple mutant (unable to synthesize 3-hydroxykynurenine) synthesizes xanthurenic acid 8-glucoside when fed with xanthurenic acid; and (b) the activities required for its synthesis via xanthurenic acid have been found (3-hydroxykynurenine transaminase and xanthurenic acid:UDP-glucosyltransferase). This is the first time that a UDP-glucosyltransferase activity that utilizes xanthurenic acid has been demonstrated. The enzyme in crude extracts from Drosophila sordidula shows the following characteristics. (a) It has optimal activity at 35 degrees C at pH 7.1 (in buffer Tris-HCl), and in the presence of a divalent cation (Mg2+ or Mn2+); (b) the activity is inhibited by xanthurenic acid (above 1.5 mM), UDP, D-gluconic acid 1,5-lactone, and Triton X-100; (c) it is localized in both the microsomal and the soluble fractions; (d) the specific activity is two times higher in heads than in bodies; and (e) the activity is enhanced in flies fed with phenobarbital.

Structure

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

  Mrv1652303102016502D          

 26 28  0  0  1  0            999 V2000
   12.4981  -16.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -16.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -17.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4981  -17.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4981  -18.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2126  -18.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271  -18.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271  -17.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -17.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -17.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -18.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -18.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7849  -18.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -19.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -20.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -19.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -18.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -21.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -18.9777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7836  -19.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691  -18.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3546  -18.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691  -17.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3546  -17.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END

HMDB0013118
     RDKit          3D
Xanthurenate-8-O-beta-D-glucoside
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5352   -1.8148    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.5509    2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -2.0003    3.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.7631    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.3206    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.4385    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    0.8908   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.7095   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.4481   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    1.7254   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.2556   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.5237   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0242   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    0.1296   -0.7726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9409    0.8207    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880    0.9203   -0.0892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9532    1.9469    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.5731    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.4563    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5855   -0.8468    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.3599   -0.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6742   -2.6632   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.2741   -0.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1981   -2.1630   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.2429   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.4855    0.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -1.5541    4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -0.5229    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.4320   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    1.8344   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.3015   -3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    1.4753   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.7144   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.1741   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    1.8715    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    2.9661    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    1.0674    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.4519   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.6975    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.0399   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -3.2729   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.5964   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.6517    0.5371 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26  4  1  0
 25  8  1  0
 23 14  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  6
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
M  END

  Mrv1652303102016502D          

 26 28  0  0  1  0            999 V2000
   12.4981  -16.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -16.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -17.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4981  -17.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4981  -18.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2126  -18.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271  -18.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271  -17.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -17.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -17.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -18.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -18.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7849  -18.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -19.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -20.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -19.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -18.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -21.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -18.9777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7836  -19.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691  -18.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3546  -18.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691  -17.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3546  -17.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0013118

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO9/c18-5-10-12(20)13(21)14(22)16(26-10)25-9-3-1-2-6-8(19)4-7(15(23)24)17-11(6)9/h1-4,10,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t10-,12+,13+,14+,16-/m1/s1

> <INCHI_KEY>
MYFHOUJDPFBJLH-XGJKELJWSA-N

> <FORMULA>
C16H17NO9

> <MOLECULAR_WEIGHT>
367.3075

> <EXACT_MASS>
367.090331147

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99836803464858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.7008650316666662

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.393430559830419

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8727837250754455

> <JCHEM_PKA_STRONGEST_BASIC>
4.087455684224436

> <JCHEM_POLAR_SURFACE_AREA>
169.79999999999998

> <JCHEM_REFRACTIVITY>
82.9697

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013118
     RDKit          3D
Xanthurenate-8-O-beta-D-glucoside
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5352   -1.8148    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.5509    2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -2.0003    3.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.7631    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.3206    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.4385    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    0.8908   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.7095   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.4481   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    1.7254   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.2556   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.5237   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0242   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    0.1296   -0.7726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9409    0.8207    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880    0.9203   -0.0892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9532    1.9469    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.5731    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.4563    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5855   -0.8468    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.3599   -0.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6742   -2.6632   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.2741   -0.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1981   -2.1630   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.2429   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.4855    0.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -1.5541    4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -0.5229    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.4320   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    1.8344   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.3015   -3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    1.4753   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.7144   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.1741   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    1.8715    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    2.9661    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    1.0674    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.4519   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.6975    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.0399   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -3.2729   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.5964   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.6517    0.5371 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26  4  1  0
 25  8  1  0
 23 14  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  6
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      23.330 -30.035   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.996 -30.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.996 -32.345   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      23.330 -33.115   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      23.330 -34.655   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      24.664 -35.425   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      25.997 -34.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.997 -33.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.331 -32.345   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.665 -33.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.665 -34.655   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.998 -35.425   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      31.332 -34.655   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      29.998 -36.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.665 -37.735   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      27.331 -36.965   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      27.331 -35.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.665 -39.275   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.331 -40.045   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.998 -40.045   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.996 -35.425   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.996 -36.965   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.662 -34.655   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.329 -35.425   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.662 -33.115   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.329 -32.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17    7   11   16                                                  
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25    3   23   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0013118
HETATM    1  O1  UNL     1       4.535  -1.815   3.503  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.488  -1.551   2.867  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.255  -2.000   3.314  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.508  -0.763   1.632  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.737  -0.321   1.195  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.784   0.439   0.011  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.991   0.891  -0.446  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.607   0.709  -0.663  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.613   1.448  -1.824  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.426   1.725  -2.510  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.217   1.256  -2.026  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.220   0.524  -0.874  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.075   0.024  -0.330  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.240   0.130  -0.773  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.941   0.821   0.216  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.288   0.920  -0.089  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.953   1.947   0.798  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.819   1.573   2.134  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.887  -0.456   0.107  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.585  -0.847   1.410  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.257  -1.360  -0.917  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.674  -2.663  -0.724  1.00  0.00           O  
HETATM   23  C15 UNL     1      -1.763  -1.274  -0.962  1.00  0.00           C  
HETATM   24  O9  UNL     1      -1.198  -2.163  -0.065  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.408   0.243  -0.182  1.00  0.00           C  
HETATM   26  N1  UNL     1       2.373  -0.485   0.956  1.00  0.00           N  
HETATM   27  H1  UNL     1       1.879  -1.554   4.142  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.667  -0.523   1.709  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.183   1.432  -1.257  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.533   1.834  -2.237  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.443   2.302  -3.412  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.299   1.475  -2.565  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.280   0.714  -1.699  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.393   1.174  -1.146  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.057   1.872   0.574  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.627   2.966   0.589  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.601   1.067   2.458  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.982  -0.452  -0.083  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.992  -1.697   1.666  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.646  -1.040  -1.912  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.014  -3.273  -1.133  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.445  -1.596  -1.987  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.599  -1.652   0.537  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5    5   26
CONECT    5    6   28
CONECT    6    7    8    8
CONECT    7   29
CONECT    8    9   25
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   25
CONECT   13   14
CONECT   14   15   23   33
CONECT   15   16
CONECT   16   17   19   34
CONECT   17   18   35   36
CONECT   18   37
CONECT   19   20   21   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   43
CONECT   25   26   26
END

HMDB0013118
     RDKit          3D
Xanthurenate-8-O-beta-D-glucoside
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5352   -1.8148    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.5509    2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -2.0003    3.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.7631    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.3206    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.4385    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    0.8908   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.7095   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.4481   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    1.7254   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.2556   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.5237   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0242   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    0.1296   -0.7726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9409    0.8207    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880    0.9203   -0.0892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9532    1.9469    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.5731    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.4563    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5855   -0.8468    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.3599   -0.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6742   -2.6632   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.2741   -0.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1981   -2.1630   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.2429   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.4855    0.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -1.5541    4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -0.5229    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.4320   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    1.8344   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.3015   -3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    1.4753   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.7144   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.1741   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    1.8715    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    2.9661    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    1.0674    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.4519   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.6975    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.0399   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -3.2729   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.5964   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.6517    0.5371 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26  4  1  0
 25  8  1  0
 23 14  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  6
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Xanthurenate-8-O-b-D-glucoside	Generator
Xanthurenate-8-O-β-D-glucoside	Generator
Xanthurenic acid-8-O-b-D-glucoside	Generator
Xanthurenic acid-8-O-beta-D-glucoside	Generator
Xanthurenic acid-8-O-β-D-glucoside	Generator
4,8-Dihydroxy-8-O-beta-D-glucoside-quinaldic acid anion	HMDB
4,8-Dihydroxy-8-O-beta-D-glucoside-quinoline-2-carboxylic acid anion	HMDB
4,8-Dihydroxy-8-O-beta-delta-glucoside-quinaldic acid anion	HMDB
4,8-Dihydroxy-8-O-beta-delta-glucoside-quinoline-2-carboxylic acid anion	HMDB
4,8-Dihydroxyquinaldic acid 8-O-beta-D-glucoside	HMDB
4,8-Dihydroxyquinaldic acid 8-O-beta-delta-glucoside	HMDB
4,8-Dihydroxyquinoline-2-carboxylic acid 8-O-beta-D-glucoside	HMDB
4,8-Dihydroxyquinoline-2-carboxylic acid 8-O-beta-delta-glucoside	HMDB
Xan8GLC	HMDB
Xanthurenic acid 8-O-beta-D-glucoside	HMDB
Xanthurenic acid 8-O-beta-delta-glucoside	HMDB
Xanthurenic acid 8-O-glucoside	MeSH, HMDB
Cardinalic acid	MeSH, HMDB
4-Hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylate	Generator

Chemical Formula

C₁₆H₁₇NO₉

Average Molecular Weight

367.3075

Monoisotopic Molecular Weight

367.090331147

IUPAC Name

4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid

Traditional Name

4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid

CAS Registry Number

97451-32-6

SMILES

OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C16H17NO9/c18-5-10-12(20)13(21)14(22)16(26-10)25-9-3-1-2-6-8(19)4-7(15(23)24)17-11(6)9/h1-4,10,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t10-,12+,13+,14+,16-/m1/s1

InChI Key

MYFHOUJDPFBJLH-XGJKELJWSA-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
Quinoline-2-carboxylic acid
Hexose monosaccharide
Dihydroquinolone
O-glycosyl compound
Dihydroquinoline
Quinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Monosaccharide
Oxane
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013118)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	5.1 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-0.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	0.87	ChemAxon
pKa (Strongest Basic)	4.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.97 m³·mol⁻¹	ChemAxon
Polarizability	34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.156	31661259
DarkChem	[M-H]-	178.31	31661259
DeepCCS	[M+H]+	181.931	30932474
DeepCCS	[M-H]-	179.535	30932474
DeepCCS	[M-2H]-	212.814	30932474
DeepCCS	[M+Na]+	188.82	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	180.2	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	180.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthurenate-8-O-beta-D-glucoside	OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O	3978.8	Standard polar	33892256
Xanthurenate-8-O-beta-D-glucoside	OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O	3252.9	Standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside	OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O	3501.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthurenate-8-O-beta-D-glucoside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3381.4	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C=CC=C12	3340.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C2=N1	3318.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O)[C@@H]1O	3399.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@@H]1O	3387.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@H]1O	3376.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3267.4	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O)C2=N1	3212.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O)C2=N1	3222.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[Si](C)(C)C)C2=N1	3224.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	3319.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	3330.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@H]1O[Si](C)(C)C	3311.9	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3192.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3312.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3293.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3306.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C2=N1	3264.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O)C=CC=C12	3277.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O)C=CC=C12	3270.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[Si](C)(C)C)C=CC=C12	3287.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3169.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3292.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O)C2=N1	3195.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O)C2=N1	3209.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[Si](C)(C)C)C2=N1	3205.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3O)C=CC=C12	3241.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[Si](C)(C)C)C=CC=C12	3240.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=CC=C12	3249.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3O)C2=N1	3165.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[Si](C)(C)C)C2=N1	3163.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C2=N1	3182.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3235.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3319.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3216.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3240.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3147.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3141.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3156.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3290.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3306.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3165.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3317.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3O)C2=N1	3189.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[Si](C)(C)C)C2=N1	3184.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C2=N1	3194.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=CC=C12	3265.4	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C2=N1	3173.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3165.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3172.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3229.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3242.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3233.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3139.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3156.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3145.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3176.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3185.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3186.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3278.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3199.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C2=N1	3208.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C23)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3224.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3634.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C=CC=C12	3604.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C2=N1	3580.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O)[C@@H]1O	3647.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@@H]1O	3634.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@H]1O	3622.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3745.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3O)C2=N1	3721.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)C2=N1	3724.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3729.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3752.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3763.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3742.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3717.4	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3768.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3754.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3761.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C2=N1	3777.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3O)C=CC=C12	3758.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=CC=C12	3761.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=CC=C12	3760.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O	3915.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3883.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3O)C2=N1	3941.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)C2=N1	3945.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3948.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=CC=C12	3894.0	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=CC=C12	3902.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=CC=C12	3914.9	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)C2=N1	3852.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3856.4	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3868.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3899.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3882.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3893.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3902.4	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3851.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3850.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3857.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3877.3	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3915.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4073.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4050.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)C2=N1	4055.2	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4058.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4072.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=CC=C12	4027.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3975.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4061.6	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4069.1	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4025.5	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4054.8	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4026.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3974.7	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4007.9	Semi standard non polar	33892256
Xanthurenate-8-O-beta-D-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC3=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C23)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3979.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthurenate-8-O-beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uds-5926000000-404b2e8d5851ea309efd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthurenate-8-O-beta-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0006-7332039000-350d78b17196c6d21ed5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthurenate-8-O-beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 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 - Xanthurenate-8-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0gb9-0249000000-3063a43361b169d1e41a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 20V, Negative-QTOF	splash10-0udi-1896000000-d0d6f5f037cf706f3de1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 40V, Negative-QTOF	splash10-114l-3940000000-01e636ec4d1c9981a108	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 10V, Positive-QTOF	splash10-0pvi-0259000000-8da58724f8100d50efd5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 20V, Positive-QTOF	splash10-0bti-0971000000-bd91a20ae5011a44f09b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 40V, Positive-QTOF	splash10-06tr-2930000000-d907e683d10b2b2f124f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 10V, Positive-QTOF	splash10-014i-0219000000-18106fd97aab020dc8c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 20V, Positive-QTOF	splash10-0kmi-1339000000-5d4431e369fbcf176722	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 40V, Positive-QTOF	splash10-06r2-8950000000-8dbbaa9cf45b63a28a26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0v4i-0109000000-919c5c092ea5bb4ed547	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 20V, Negative-QTOF	splash10-0r00-2945000000-04f0431dc9dbf1f6e460	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthurenate-8-O-beta-D-glucoside 40V, Negative-QTOF	splash10-0btc-3920000000-43ce5a860e4fac9ebe25	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

FDB029293

KNApSAcK ID

Not Available

Chemspider ID

30776690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481609

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ferre J, Real MD, Mensua JL, Jacobson KB: Xanthurenic acid 8-O-beta-D-glucoside, a novel tryptophan metabolite in eye-color mutants of Drosophila melanogaster. J Biol Chem. 1985 Jun 25;260(12):7509-14. [PubMed:3922986 ]

Showing metabocard for Xanthurenate-8-O-beta-D-glucoside (HMDB0013118)

MOL for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

3D MOL for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

3D SDF for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

3D-SDF for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

PDB for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

3D PDB for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

SMILES for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

INCHI for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

Structure for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

3D Structure for HMDB0013118 (Xanthurenate-8-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra