Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:45:00 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035734

Secondary Accession Numbers

HMDB35734

Metabolite Identification

Common Name

Aloesone 7-O-glucoside

Description

Aloesone 7-O-glucoside 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. Aloesone 7-O-glucoside is found in green vegetables. Aloesone 7-O-glucoside is a constituent of Chinese rhubarb (Rheum sp.).

Structure

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


  Mrv1652309172004102D          

 28 30  0  0  0  0            999 V2000
10000.0244 9998.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4513 9998.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.598610001.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.878210001.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.591710000.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.169610001.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.309210001.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5917 9999.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1696 9998.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.740710001.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4551 9998.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7407 9999.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.169610001.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.455110000.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4551 9999.7936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1696 9999.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8841 9999.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.884110000.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.452410001.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4524 9999.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1669 9999.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.166910000.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.737910000.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.023410001.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.308910000.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3088 9999.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0233 9999.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7379 9999.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 27  1  0  0  0  0
 20  2  2  0  0  0  0
 25  3  1  0  0  0  0
 22  4  1  0  0  0  0
 18  3  1  6  0  0  0
 13  6  1  1  0  0  0
 16  9  1  6  0  0  0
 14 10  1  6  0  0  0
 15 12  1  1  0  0  0
M  END

HMDB0035734
     RDKit          3D
Aloesone 7-O-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.7138   -2.1069   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -1.4300   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -1.8595    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.2360   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.2382   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    1.1468    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.5617    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    2.3904    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.0639    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    1.4702    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.4524    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.9371    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.0311   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.4817   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.2143   -0.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1724   -1.3575   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -0.9993    0.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0668   -2.2681    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -3.1030   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -0.2393   -0.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3721    0.1879    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    0.9273   -1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3076    1.6400   -1.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.3445   -1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6162    1.2408   -2.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.3328   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.1466   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -0.2173   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -1.2991   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -2.6574    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033   -2.7695   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    0.5845   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.4187   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    1.5380    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    3.4309    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.6445    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.0818    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    1.3094    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.5133    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -0.4245    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.8218    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0326   -2.0532    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -3.7380   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.9242   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    0.8590   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.5729   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    2.2823   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -0.5204   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.9267   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -1.0497   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 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 26  1  0
 26 27  2  0
 27 28  1  0
 28  5  1  0
 27  9  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  1
 17 40  1  1
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  0
M  END


  Mrv1652309172004102D          

 28 30  0  0  0  0            999 V2000
10000.0244 9998.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4513 9998.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.598610001.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.878210001.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.591710000.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.169610001.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.309210001.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5917 9999.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1696 9998.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.740710001.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4551 9998.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7407 9999.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.169610001.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.455110000.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4551 9999.7936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1696 9999.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8841 9999.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.884110000.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.452410001.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4524 9999.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1669 9999.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.166910000.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.737910000.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.023410001.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.308910000.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3088 9999.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0233 9999.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7379 9999.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 27  1  0  0  0  0
 20  2  2  0  0  0  0
 25  3  1  0  0  0  0
 22  4  1  0  0  0  0
 18  3  1  6  0  0  0
 13  6  1  1  0  0  0
 16  9  1  6  0  0  0
 14 10  1  6  0  0  0
 15 12  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0035734

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O9/c1-8-3-10(27-19-18(25)17(24)16(23)14(7-20)28-19)6-13-15(8)12(22)5-11(26-13)4-9(2)21/h3,5-6,14,16-20,23-25H,4,7H2,1-2H3/t14-,16-,17+,18-,19-/m1/s1

> <INCHI_KEY>
AXUMVWMPQJNZRE-IQZDNPOKSA-N

> <FORMULA>
C19H22O9

> <MOLECULAR_WEIGHT>
394.376

> <EXACT_MASS>
394.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93974168150452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(2-oxopropyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
-0.4988451436666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.187473839711032

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19915446421993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343726364

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
95.86019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(2-oxopropyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035734
     RDKit          3D
Aloesone 7-O-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.7138   -2.1069   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -1.4300   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -1.8595    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.2360   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.2382   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    1.1468    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.5617    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    2.3904    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.0639    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    1.4702    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.4524    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.9371    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.0311   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.4817   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.2143   -0.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1724   -1.3575   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -0.9993    0.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0668   -2.2681    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -3.1030   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -0.2393   -0.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3721    0.1879    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    0.9273   -1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3076    1.6400   -1.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.3445   -1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6162    1.2408   -2.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.3328   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.1466   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -0.2173   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -1.2991   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -2.6574    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033   -2.7695   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    0.5845   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.4187   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    1.5380    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    3.4309    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.6445    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.0818    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    1.3094    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.5133    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -0.4245    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.8218    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0326   -2.0532    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -3.7380   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.9242   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    0.8590   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.5729   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    2.2823   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -0.5204   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.9267   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -1.0497   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 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 26  1  0
 26 27  2  0
 27 28  1  0
 28  5  1  0
 27  9  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  1
 17 40  1  1
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 17-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.7128663.955   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8669.3768663.955   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8664.0518668.591   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8672.0398668.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.3718667.821   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8661.3838670.131   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8674.7118668.591   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8673.3718666.283   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8661.3838663.970   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8658.7168668.591   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8660.0508663.203   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8658.7168665.511   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8661.3838668.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.0508667.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8660.0508666.281   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.3838665.512   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8662.7178666.281   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8662.7178667.822   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8669.3788668.587   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8669.3788665.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8670.7128666.276   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8670.7128667.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0448667.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8666.7108668.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8665.3778667.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8665.3768666.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8666.7108665.507   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8668.0448666.277   0.000  0.00  0.00           C+0
CONECT    1   27                                                            
CONECT    2   20                                                            
CONECT    3   25   18                                                       
CONECT    4    5   22                                                       
CONECT    5    4    7    8                                                  
CONECT    6   13                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9   11   16                                                       
CONECT   10   14                                                            
CONECT   11    9                                                            
CONECT   12   15                                                            
CONECT   13   14   18    6                                                  
CONECT   14   13   15   10                                                  
CONECT   15   14   16   12                                                  
CONECT   16   15   17    9                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17    3                                                  
CONECT   19   22   23                                                       
CONECT   20   21   28    2                                                  
CONECT   21   20   22                                                       
CONECT   22   21   19    4                                                  
CONECT   23   24   28   19                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26    3                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28    1                                                  
CONECT   28   27   23   20                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0035734
HETATM    1  C1  UNL     1       7.714  -2.107  -0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.446  -1.430  -0.009  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.771  -1.859   0.889  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.030  -0.236  -0.768  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.727   0.238  -0.204  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.714   1.147   0.822  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.492   1.562   1.317  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.451   2.390   2.254  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.318   1.064   0.779  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.103   1.470   1.264  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.999   2.452   2.376  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.057   0.937   0.686  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.017   0.031  -0.338  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.160  -0.482  -0.893  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.461  -0.214  -0.564  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.172  -1.357  -0.134  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.358  -0.999   0.468  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.067  -2.268   0.893  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.345  -3.103  -0.173  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.285  -0.239  -0.447  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.372   0.188   0.325  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.534   0.927  -1.055  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.308   1.640  -1.946  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.294   0.345  -1.701  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.616   1.241  -2.482  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.251  -0.333  -0.776  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.415   0.147  -0.259  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.603  -0.217  -0.695  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.468  -1.299  -0.543  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.093  -2.657   0.539  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.603  -2.769  -1.238  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.766   0.585  -0.641  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.951  -0.419  -1.857  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.648   1.538   1.244  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.382   3.431   2.045  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.089   2.644   2.609  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.413   2.082   3.328  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.971   1.309   1.126  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.555   0.513   0.260  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.126  -0.425   1.385  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.455  -2.822   1.657  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.033  -2.053   1.398  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.603  -3.738  -0.331  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.611  -0.924  -1.249  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.923   0.859  -0.150  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.202   1.573  -0.190  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.851   2.282  -1.422  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.628  -0.520  -2.315  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.563   0.927  -3.399  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.300  -1.050  -1.587  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5   32   33
CONECT    5    6    6   28
CONECT    6    7   34
CONECT    7    8    8    9
CONECT    9   10   10   27
CONECT   10   11   12
CONECT   11   35   36   37
CONECT   12   13   13   38
CONECT   13   14   26
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
CONECT   26   27   27   50
CONECT   27   28
END

HMDB0035734
     RDKit          3D
Aloesone 7-O-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.7138   -2.1069   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -1.4300   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -1.8595    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.2360   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.2382   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    1.1468    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.5617    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    2.3904    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.0639    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    1.4702    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.4524    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.9371    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.0311   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.4817   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.2143   -0.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1724   -1.3575   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -0.9993    0.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0668   -2.2681    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -3.1030   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -0.2393   -0.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3721    0.1879    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    0.9273   -1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3076    1.6400   -1.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.3445   -1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6162    1.2408   -2.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.3328   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.1466   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -0.2173   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -1.2991   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -2.6574    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033   -2.7695   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    0.5845   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.4187   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    1.5380    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    3.4309    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.6445    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.0818    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    1.3094    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.5133    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -0.4245    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.8218    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0326   -2.0532    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -3.7380   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.9242   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    0.8590   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.5729   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    2.2823   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -0.5204   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.9267   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -1.0497   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 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 26  1  0
 26 27  2  0
 27 28  1  0
 28  5  1  0
 27  9  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  1
 17 40  1  1
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-(beta-D-Glucopyranosyloxy)-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one	HMDB
7-(Β-D-glucopyranosyloxy)-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one	HMDB
Aloesone 7-O-beta-D-glucopyranoside	HMDB
Aloesone 7-O-β-D-glucopyranoside	HMDB
Aloesone 7-glucoside	HMDB
Aloesone glucoside	HMDB
Aloesone monoglucoside	HMDB
Aloesone 7-O-glucoside	HMDB

Chemical Formula

C₁₉H₂₂O₉

Average Molecular Weight

394.376

Monoisotopic Molecular Weight

394.126382288

IUPAC Name

5-methyl-2-(2-oxopropyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-methyl-2-(2-oxopropyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

128701-04-2

SMILES

CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

InChI Identifier

InChI=1S/C19H22O9/c1-8-3-10(27-19-18(25)17(24)16(23)14(7-20)28-19)6-13-15(8)12(22)5-11(26-13)4-9(2)21/h3,5-6,14,16-20,23-25H,4,7H2,1-2H3/t14-,16-,17+,18-,19-/m1/s1

InChI Key

AXUMVWMPQJNZRE-IQZDNPOKSA-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
Hexose monosaccharide
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035734)
Cytoplasm (HMDB: HMDB0035734)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035734)

Source

Exogenous

Food

Food (HMDB: HMDB0035734)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0035734)

Not Available

Nutrient (HMDB: HMDB0035734)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	229 - 230 °C	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	2.4 g/L	ALOGPS
logP	-0.5	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.86 m³·mol⁻¹	ChemAxon
Polarizability	38.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.154	30932474
DeepCCS	[M-H]-	185.759	30932474
DeepCCS	[M-2H]-	218.643	30932474
DeepCCS	[M+Na]+	194.396	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aloesone 7-O-glucoside	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1	4035.2	Standard polar	33892256
Aloesone 7-O-glucoside	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1	3247.3	Standard non polar	33892256
Aloesone 7-O-glucoside	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1	3698.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aloesone 7-O-glucoside,1TMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1	3239.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TMS,isomer #2	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2O1	3256.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TMS,isomer #3	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1	3271.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TMS,isomer #4	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1	3261.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TMS,isomer #5	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3473.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TMS,isomer #6	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3307.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2O1	3229.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #10	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3279.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #11	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C	3400.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #12	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C	3292.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #13	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3395.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #14	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3282.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #2	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1	3244.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #3	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1	3223.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #4	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3380.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #5	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3251.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #6	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3274.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #7	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3269.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #8	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3389.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TMS,isomer #9	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3276.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1	3256.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #10	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3293.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #11	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3352.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #12	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3283.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #13	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3353.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #14	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3282.8	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #15	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3367.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #16	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3298.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #2	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1	3266.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #3	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3341.8	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #4	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C	3266.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #5	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1	3252.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #6	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C	3344.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #7	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C	3266.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #8	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3333.8	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TMS,isomer #9	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3258.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1	3308.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #2	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C	3340.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #3	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C	3287.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #4	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3365.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #5	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3302.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #6	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3336.8	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #7	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3278.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #8	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3359.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TMS,isomer #9	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C	3309.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,5TMS,isomer #1	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3388.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,5TMS,isomer #1	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3339.3	Standard non polar	33892256
Aloesone 7-O-glucoside,5TMS,isomer #2	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3324.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,5TMS,isomer #2	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2O1)O[Si](C)(C)C	3214.7	Standard non polar	33892256
Aloesone 7-O-glucoside,1TBDMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1	3495.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TBDMS,isomer #2	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3510.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TBDMS,isomer #3	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3523.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TBDMS,isomer #4	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3512.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TBDMS,isomer #5	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	3708.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,1TBDMS,isomer #6	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	3572.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2O1	3721.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #10	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3748.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #11	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3889.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #12	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3785.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #13	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3882.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #14	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3786.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #2	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2O1	3719.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #3	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1	3721.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #4	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	3861.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #5	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	3762.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #6	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3735.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #7	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3741.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #8	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3885.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,2TBDMS,isomer #9	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3781.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2O1	3930.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #10	CC(=O)CC1=CC(=O)C2=C(C)C=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=C2O1	3947.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #11	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	4082.2	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #12	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3975.1	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #13	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	4086.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #14	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3983.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #15	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	4101.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #16	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	3989.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #2	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1	3957.6	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #3	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	4066.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #4	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	3977.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #5	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1	3934.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #6	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	4068.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #7	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	3969.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #8	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1)O[Si](C)(C)C(C)(C)C	4068.9	Semi standard non polar	33892256
Aloesone 7-O-glucoside,3TBDMS,isomer #9	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1)O[Si](C)(C)C(C)(C)C	3980.7	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #1	CC(=O)CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1	4145.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #2	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	4222.0	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #3	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2O1)O[Si](C)(C)C(C)(C)C	4135.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #4	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1)O[Si](C)(C)C(C)(C)C	4264.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #5	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1)O[Si](C)(C)C(C)(C)C	4170.5	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #6	CC(=CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1)O[Si](C)(C)C(C)(C)C	4221.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #7	C=C(CC1=CC(=O)C2=C(C)C=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2O1)O[Si](C)(C)C(C)(C)C	4136.4	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #8	CC(=CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	4214.3	Semi standard non polar	33892256
Aloesone 7-O-glucoside,4TBDMS,isomer #9	C=C(CC1=CC(=O)C2=C(C)C=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=C2O1)O[Si](C)(C)C(C)(C)C	4118.5	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 - Aloesone 7-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloesone 7-O-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 - Aloesone 7-O-glucoside 10V, Positive-QTOF	splash10-002b-0139000000-4e796f76c2162adbaa8a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesone 7-O-glucoside 20V, Positive-QTOF	splash10-00kf-3892000000-136902e1274377d7607e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesone 7-O-glucoside 40V, Positive-QTOF	splash10-001m-4390000000-b54a9ddcd3b6fccab919	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesone 7-O-glucoside 10V, Negative-QTOF	splash10-001c-0966000000-4b3ffcf80069f80342be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesone 7-O-glucoside 20V, Negative-QTOF	splash10-001r-0492000000-8d9fc06280029926f6ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesone 7-O-glucoside 40V, Negative-QTOF	splash10-001i-6690000000-c28d76a205c5967ebb56	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

FDB014462

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14524533

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Aloesone 7-O-glucoside (HMDB0035734)

MOL for HMDB0035734 (Aloesone 7-O-glucoside)

3D MOL for HMDB0035734 (Aloesone 7-O-glucoside)

3D SDF for HMDB0035734 (Aloesone 7-O-glucoside)

3D-SDF for HMDB0035734 (Aloesone 7-O-glucoside)

PDB for HMDB0035734 (Aloesone 7-O-glucoside)

3D PDB for HMDB0035734 (Aloesone 7-O-glucoside)

SMILES for HMDB0035734 (Aloesone 7-O-glucoside)

INCHI for HMDB0035734 (Aloesone 7-O-glucoside)

Structure for HMDB0035734 (Aloesone 7-O-glucoside)

3D Structure for HMDB0035734 (Aloesone 7-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra