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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:41 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040565

Secondary Accession Numbers

HMDB40565

Metabolite Identification

Common Name

Aloesol 7-glucoside

Description

Aloesol 7-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. Aloesol 7-glucoside has been detected, but not quantified in, green vegetables. This could make aloesol 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Aloesol 7-glucoside.

Structure

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


  Mrv0541 05061311562D          

 28 30  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0040565
     RDKit          3D
Aloesol 7-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.6861    3.7583   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.3382   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    1.5183   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    0.2155   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.6178   -0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.3450   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -1.2508   -1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -1.3269   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -0.0526   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    0.1532   -3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -1.6855   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.6488    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -1.7750    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -2.8532    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.4895    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.5929    1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.2955    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.4991    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.0502    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    0.6060    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -0.0066    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -1.4557    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726   -1.9807    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.5971    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    1.9142    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    2.5420   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    3.7440   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.8222   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    3.9641   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    4.4649   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    3.9537   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.9451   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.7006   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -2.1370   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.1453   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.8443   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.7570   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -2.6037   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.7401    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -1.9226    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -2.6112    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -0.5428    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    1.4133    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.3252    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    0.5781    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.0012   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -2.0459    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880   -3.0490    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175   -1.9676    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3221   -1.3412    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -2.4198    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725    2.4704    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  1  0
 15  6  1  0
 28 18  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END


  Mrv0541 05061311562D          

 28 30  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040565

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CC1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O9/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/h3,5-6,9,14,16-21,23-25H,4,7H2,1-2H3

> <INCHI_KEY>
OUFZAUOJAQUDOD-UHFFFAOYSA-N

> <FORMULA>
C19H24O9

> <MOLECULAR_WEIGHT>
396.3885

> <EXACT_MASS>
396.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03413904196221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.7570339593333332

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191225673833305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199587847940704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.569310756202289

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
97.10159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040565
     RDKit          3D
Aloesol 7-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.6861    3.7583   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.3382   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    1.5183   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    0.2155   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.6178   -0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.3450   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -1.2508   -1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -1.3269   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -0.0526   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    0.1532   -3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -1.6855   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.6488    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -1.7750    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -2.8532    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.4895    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.5929    1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.2955    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.4991    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.0502    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    0.6060    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -0.0066    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -1.4557    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726   -1.9807    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.5971    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    1.9142    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    2.5420   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    3.7440   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.8222   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    3.9641   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    4.4649   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    3.9537   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.9451   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.7006   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -2.1370   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.1453   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.8443   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.7570   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -2.6037   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.7401    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -1.9226    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -2.6112    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -0.5428    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    1.4133    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.3252    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    0.5781    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.0012   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -2.0459    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880   -3.0490    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175   -1.9676    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3221   -1.3412    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -2.4198    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725    2.4704    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  1  0
 15  6  1  0
 28 18  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    8   10                                                       
CONECT    4    9   11                                                       
CONECT    5   11   12                                                       
CONECT    6   10   13                                                       
CONECT    7   14   20                                                       
CONECT    8    1    3   15                                                  
CONECT    9    2    4   21                                                  
CONECT   10    3    6   27                                                  
CONECT   11    4    5   26                                                  
CONECT   12    5   15   22                                                  
CONECT   13    6   15   26                                                  
CONECT   14    7   16   28                                                  
CONECT   15    8   12   13                                                  
CONECT   16   14   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   27   28                                                  
CONECT   20    7                                                            
CONECT   21    9                                                            
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   11   13                                                       
CONECT   27   10   19                                                       
CONECT   28   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0040565
HETATM    1  C1  UNL     1      -0.686   3.758  -1.038  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.777   2.338  -0.606  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.355   1.518  -0.529  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.283   0.216  -0.134  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.367  -0.618  -0.046  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.704  -0.345  -0.321  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.115  -1.251  -1.293  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.471  -1.327  -1.462  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.040  -0.053  -2.099  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.462   0.153  -3.351  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.220  -1.685  -0.211  1.00  0.00           C  
HETATM   12  O4  UNL     1       6.116  -0.649   0.096  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.256  -1.775   0.953  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.393  -2.853   0.837  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.472  -0.489   0.975  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.316   0.593   1.208  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.955  -0.296   0.197  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.105   0.499   0.130  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.241  -0.050   0.458  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.354   0.606   0.426  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.664  -0.007   0.797  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.497  -1.456   1.201  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.873  -1.981   1.556  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.683  -1.597   2.324  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.346   1.914   0.039  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.171   2.542  -0.317  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.130   3.744  -0.678  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.005   1.822  -0.275  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.405   3.964  -1.249  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.952   4.465  -0.226  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.206   3.954  -1.988  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.291   1.945  -0.791  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.863   0.701  -0.651  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.667  -2.137  -2.199  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.124  -0.145  -2.259  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.776   0.844  -1.490  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.235  -0.757  -3.704  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.838  -2.604  -0.322  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.420  -0.740   1.038  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.844  -1.923   1.872  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.444  -2.611   0.979  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.790  -0.543   1.850  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.034   1.413   0.731  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.038  -1.325   0.513  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.073   0.578   1.646  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.376   0.001  -0.055  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.132  -2.046   0.345  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.788  -3.049   1.871  1.00  0.00           H  
HETATM   49  H21 UNL     1      -7.517  -1.968   0.647  1.00  0.00           H  
HETATM   50  H22 UNL     1      -7.322  -1.341   2.342  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.137  -2.420   2.252  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.273   2.470   0.010  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5   17   17
CONECT    5    6
CONECT    6    7   15   33
CONECT    7    8
CONECT    8    9   11   34
CONECT    9   10   35   36
CONECT   10   37
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   42
CONECT   16   43
CONECT   17   18   44
CONECT   18   19   28   28
CONECT   19   20
CONECT   20   21   25   25
CONECT   21   22   45   46
CONECT   22   23   24   47
CONECT   23   48   49   50
CONECT   24   51
CONECT   25   26   52
CONECT   26   27   27   28
END

HMDB0040565
     RDKit          3D
Aloesol 7-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.6861    3.7583   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.3382   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    1.5183   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    0.2155   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.6178   -0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.3450   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -1.2508   -1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -1.3269   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -0.0526   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    0.1532   -3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -1.6855   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.6488    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -1.7750    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -2.8532    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.4895    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.5929    1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.2955    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.4991    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.0502    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    0.6060    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -0.0066    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -1.4557    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726   -1.9807    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.5971    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    1.9142    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    2.5420   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    3.7440   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.8222   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    3.9641   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    4.4649   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    3.9537   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.9451   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.7006   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -2.1370   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.1453   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.8443   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.7570   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -2.6037   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.7401    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -1.9226    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -2.6112    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -0.5428    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    1.4133    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.3252    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    0.5781    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.0012   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -2.0459    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880   -3.0490    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175   -1.9676    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3221   -1.3412    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -2.4198    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725    2.4704    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  1  0
 15  6  1  0
 28 18  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₉

Average Molecular Weight

396.3885

Monoisotopic Molecular Weight

396.142032366

IUPAC Name

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

Traditional Name

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

CAS Registry Number

94356-36-2

SMILES

CC(O)CC1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2C

InChI Identifier

InChI=1S/C19H24O9/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/h3,5-6,9,14,16-21,23-25H,4,7H2,1-2H3

InChI Key

OUFZAUOJAQUDOD-UHFFFAOYSA-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
Pyran
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040565)
Cytoplasm (HMDB: HMDB0040565)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040565)

Source

Exogenous

Food

Food (HMDB: HMDB0040565)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0040565)

Not Available

Nutrient (HMDB: HMDB0040565)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 193 °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	2.44 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.1 m³·mol⁻¹	ChemAxon
Polarizability	40.03 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
DarkChem	[M+H]+	192.986	31661259
DarkChem	[M-H]-	191.59	31661259
DeepCCS	[M+H]+	189.466	30932474
DeepCCS	[M-H]-	187.044	30932474
DeepCCS	[M-2H]-	221.401	30932474
DeepCCS	[M+Na]+	196.628	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.3	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aloesol 7-glucoside	CC(O)CC1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2C	4031.9	Standard polar	33892256
Aloesol 7-glucoside	CC(O)CC1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2C	3393.3	Standard non polar	33892256
Aloesol 7-glucoside	CC(O)CC1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2C	3752.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aloesol 7-glucoside,1TMS,isomer #1	CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3466.5	Semi standard non polar	33892256
Aloesol 7-glucoside,1TMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3404.6	Semi standard non polar	33892256
Aloesol 7-glucoside,1TMS,isomer #3	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3387.4	Semi standard non polar	33892256
Aloesol 7-glucoside,1TMS,isomer #4	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3396.5	Semi standard non polar	33892256
Aloesol 7-glucoside,1TMS,isomer #5	CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3397.8	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3365.5	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #10	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3343.9	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #2	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3367.5	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #3	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3368.1	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #4	CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3377.7	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #5	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3342.4	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #6	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3338.3	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #7	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3344.2	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #8	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3323.7	Semi standard non polar	33892256
Aloesol 7-glucoside,2TMS,isomer #9	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3327.1	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3275.6	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #10	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3287.0	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3269.6	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #3	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3286.3	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #4	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3280.3	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #5	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3281.5	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #6	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3287.8	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #7	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3280.1	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #8	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3300.2	Semi standard non polar	33892256
Aloesol 7-glucoside,3TMS,isomer #9	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3282.5	Semi standard non polar	33892256
Aloesol 7-glucoside,4TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3241.4	Semi standard non polar	33892256
Aloesol 7-glucoside,4TMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3274.8	Semi standard non polar	33892256
Aloesol 7-glucoside,4TMS,isomer #3	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3242.6	Semi standard non polar	33892256
Aloesol 7-glucoside,4TMS,isomer #4	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3229.5	Semi standard non polar	33892256
Aloesol 7-glucoside,4TMS,isomer #5	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3301.0	Semi standard non polar	33892256
Aloesol 7-glucoside,5TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	3263.5	Semi standard non polar	33892256
Aloesol 7-glucoside,1TBDMS,isomer #1	CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3722.4	Semi standard non polar	33892256
Aloesol 7-glucoside,1TBDMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3641.8	Semi standard non polar	33892256
Aloesol 7-glucoside,1TBDMS,isomer #3	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3655.9	Semi standard non polar	33892256
Aloesol 7-glucoside,1TBDMS,isomer #4	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3664.0	Semi standard non polar	33892256
Aloesol 7-glucoside,1TBDMS,isomer #5	CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3661.1	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3839.8	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #10	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3801.0	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #2	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3872.3	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #3	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3865.6	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #4	CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3866.4	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #5	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3783.0	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #6	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3774.1	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #7	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3780.4	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #8	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3780.7	Semi standard non polar	33892256
Aloesol 7-glucoside,2TBDMS,isomer #9	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3790.3	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3978.1	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #10	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3940.6	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3986.6	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #3	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3967.1	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #4	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3975.7	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #5	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3986.3	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #6	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	3994.8	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #7	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O)O2	3946.4	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #8	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3962.5	Semi standard non polar	33892256
Aloesol 7-glucoside,3TBDMS,isomer #9	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	3945.9	Semi standard non polar	33892256
Aloesol 7-glucoside,4TBDMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	4150.3	Semi standard non polar	33892256
Aloesol 7-glucoside,4TBDMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	4184.7	Semi standard non polar	33892256
Aloesol 7-glucoside,4TBDMS,isomer #3	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	4142.5	Semi standard non polar	33892256
Aloesol 7-glucoside,4TBDMS,isomer #4	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	4121.4	Semi standard non polar	33892256
Aloesol 7-glucoside,4TBDMS,isomer #5	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	4151.1	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 - Aloesol 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-6219000000-085bf9ac9abdb34df07b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloesol 7-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-01b9-1242039000-0a1449ef74c1ced9aa63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloesol 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloesol 7-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 - Aloesol 7-glucoside 10V, Positive-QTOF	splash10-00os-0179000000-f106202ee5e82b281c56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 20V, Positive-QTOF	splash10-014i-0291000000-040463402e4ea2084668	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 40V, Positive-QTOF	splash10-014i-3590000000-ccb371775c89f52141e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 10V, Negative-QTOF	splash10-000t-0159000000-cdf1649e36d310c489a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 20V, Negative-QTOF	splash10-00lr-1494000000-82a405694b4581b9059d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 40V, Negative-QTOF	splash10-00m0-2590000000-b5b264f30349add7acf2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 10V, Negative-QTOF	splash10-0002-0449000000-1fd8502f89951df82226	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 20V, Negative-QTOF	splash10-00li-0791000000-f0ad1f6c40bb3b924521	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 40V, Negative-QTOF	splash10-00pr-2960000000-caba95581ee69fece511	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 10V, Positive-QTOF	splash10-014i-0091000000-be27162a8bbc993ec32f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 20V, Positive-QTOF	splash10-014i-1090000000-26714dc941415e7d87f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 7-glucoside 40V, Positive-QTOF	splash10-052v-7892000000-92a98173755d6d007902	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

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

FDB020343

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

131752856

PDB ID

Not Available

ChEBI ID

168195

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 Aloesol 7-glucoside (HMDB0040565)

MOL for HMDB0040565 (Aloesol 7-glucoside)

3D MOL for HMDB0040565 (Aloesol 7-glucoside)

3D SDF for HMDB0040565 (Aloesol 7-glucoside)

3D-SDF for HMDB0040565 (Aloesol 7-glucoside)

PDB for HMDB0040565 (Aloesol 7-glucoside)

3D PDB for HMDB0040565 (Aloesol 7-glucoside)

SMILES for HMDB0040565 (Aloesol 7-glucoside)

INCHI for HMDB0040565 (Aloesol 7-glucoside)

Structure for HMDB0040565 (Aloesol 7-glucoside)

3D Structure for HMDB0040565 (Aloesol 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra