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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:02 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037359

Secondary Accession Numbers

HMDB37359

Metabolite Identification

Common Name

Azaleatin 3-arabinoside

Description

Azaleatin 3-arabinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Azaleatin 3-arabinoside has been detected, but not quantified in, nuts. This could make azaleatin 3-arabinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Azaleatin 3-arabinoside.

Structure

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

  Mrv0541 05061309442D          

 32 35  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
    5.0013    1.2375    0.0000 O   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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29  1  1  0  0  0  0
 29 13  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 31 14  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0037359
     RDKit          3D
Azaleatin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.8665   -5.1733    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -3.9237    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -2.7549    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -2.8333   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -1.6550   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -1.7131   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.4432   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.3977   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7215    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.8464    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.2229    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.5872    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    3.9045    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    4.8689    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    6.1823    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    4.5580    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    5.6004   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    3.2639    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.2623    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.2800    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.4063    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -1.7567    0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -1.8933   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.9469   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.0948   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.3508    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.4085    1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.4217    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    1.5942    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.5093    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -2.5936    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.5701    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -5.3469    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -5.9848    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -5.2594   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -3.7649   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478   -0.8474   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.4872   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.8552    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    4.1188    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    6.9350    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    5.3843   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    3.0169   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.2198   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.9219   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.6945   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.4725   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.2441   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    0.3662    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -2.1823    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.7185    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    2.0614    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  2  0
 30 32  1  0
 32  3  1  0
 32  8  2  0
 18 11  1  0
 28 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

  Mrv0541 05061309442D          

 32 35  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
    5.0013    1.2375    0.0000 O   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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29  1  1  0  0  0  0
 29 13  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 31 14  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037359

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3

> <INCHI_KEY>
YBUCFCOHYGARIM-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65055264818188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
-0.018606297999999688

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.55785055758213

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3703163199298585

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
107.7953

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037359
     RDKit          3D
Azaleatin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.8665   -5.1733    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -3.9237    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -2.7549    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -2.8333   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -1.6550   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -1.7131   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.4432   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.3977   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7215    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.8464    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.2229    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.5872    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    3.9045    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    4.8689    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    6.1823    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    4.5580    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    5.6004   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    3.2639    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.2623    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.2800    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.4063    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -1.7567    0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -1.8933   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.9469   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.0948   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.3508    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.4085    1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.4217    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    1.5942    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.5093    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -2.5936    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.5701    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -5.3469    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -5.9848    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -5.2594   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -3.7649   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478   -0.8474   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.4872   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.8552    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    4.1188    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    6.9350    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    5.3843   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    3.0169   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.2198   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.9219   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.6945   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.4725   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.2441   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    0.3662    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -2.1823    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.7185    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    2.0614    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  2  0
 30 32  1  0
 32  3  1  0
 32  8  2  0
 18 11  1  0
 28 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    8   11                                                       
CONECT    5    9   13                                                       
CONECT    6    9   14                                                       
CONECT    7   12   30                                                       
CONECT    8    2    4   19                                                  
CONECT    9    5    6   22                                                  
CONECT   10    3   11   23                                                  
CONECT   11    4   10   24                                                  
CONECT   12    7   16   25                                                  
CONECT   13    5   15   29                                                  
CONECT   14    6   15   31                                                  
CONECT   15   13   14   17                                                  
CONECT   16   12   18   26                                                  
CONECT   17   15   20   27                                                  
CONECT   18   16   21   28                                                  
CONECT   19    8   20   31                                                  
CONECT   20   17   19   32                                                  
CONECT   21   18   30   32                                                  
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29    1   13                                                       
CONECT   30    7   21                                                       
CONECT   31   14   19                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037359
HETATM    1  C1  UNL     1      -2.867  -5.173   0.137  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.270  -3.924   0.309  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.982  -2.755   0.032  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.273  -2.833  -0.412  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.946  -1.655  -0.675  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.275  -1.713  -1.133  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.315  -0.443  -0.490  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.005  -0.398  -0.039  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.381   0.722   0.148  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.120   0.846   0.579  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.632   2.223   0.715  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.494   2.587   1.387  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.954   3.905   1.445  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.234   4.869   0.795  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.689   6.182   0.851  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.919   4.558   0.096  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.573   5.600  -0.525  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.315   3.264   0.075  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.397  -0.262   0.854  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.900  -0.280   1.284  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.998  -0.406   0.386  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.436  -1.757   0.384  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.225  -1.893  -0.760  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.411  -0.947  -0.736  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.277   0.095  -1.634  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.470  -0.351   0.653  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.512  -1.408   1.562  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.151   0.422   0.842  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.279   1.594   0.085  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.001  -1.509   0.680  1.00  0.00           C  
HETATM   31  O11 UNL     1      -0.410  -2.594   0.912  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.304  -1.570   0.235  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.599  -5.347   0.952  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.101  -5.985   0.083  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.440  -5.259  -0.824  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.805  -3.765  -0.570  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.748  -0.847  -1.320  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.847   0.487  -0.698  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.039   1.855   1.921  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.860   4.119   2.000  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.175   6.935   0.374  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.419   5.384  -1.040  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.213   3.017  -0.468  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.705  -0.220  -0.648  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.637  -2.922  -0.847  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.656  -1.694  -1.684  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.361  -1.473  -0.968  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.216  -0.244  -2.557  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.286   0.366   0.785  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.965  -2.182   1.140  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.123   0.718   1.909  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.102   2.061   0.394  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    7    7
CONECT    6   37
CONECT    7    8   38
CONECT    8    9   32   32
CONECT    9   10
CONECT   10   11   19   19
CONECT   11   12   12   18
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   16
CONECT   15   41
CONECT   16   17   18   18
CONECT   17   42
CONECT   18   43
CONECT   19   20   30
CONECT   20   21
CONECT   21   22   28   44
CONECT   22   23
CONECT   23   24   45   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   28   49
CONECT   27   50
CONECT   28   29   51
CONECT   29   52
CONECT   30   31   31   32
END

HMDB0037359
     RDKit          3D
Azaleatin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.8665   -5.1733    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -3.9237    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -2.7549    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -2.8333   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -1.6550   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -1.7131   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.4432   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.3977   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7215    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.8464    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.2229    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.5872    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    3.9045    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    4.8689    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    6.1823    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    4.5580    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    5.6004   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    3.2639    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.2623    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.2800    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.4063    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -1.7567    0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -1.8933   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.9469   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.0948   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.3508    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.4085    1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.4217    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    1.5942    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.5093    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -2.5936    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.5701    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -5.3469    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -5.9848    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -5.2594   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -3.7649   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478   -0.8474   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.4872   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.8552    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    4.1188    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    6.9350    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    5.3843   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    3.0169   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.2198   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.9219   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.6945   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.4725   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.2441   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    0.3662    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -2.1823    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.7185    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    2.0614    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  2  0
 30 32  1  0
 32  3  1  0
 32  8  2  0
 18 11  1  0
 28 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

CAS Registry Number

63742-73-4

SMILES

COC1=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3

InChI Key

YBUCFCOHYGARIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
5-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037359)
Cytoplasm (HMDB: HMDB0037359)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037359)

Source

Exogenous

Exogenous (HMDB: HMDB0037359)

Food

Food (HMDB: HMDB0037359)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0037359)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037359)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 °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	0.94 g/L	ALOGPS
logP	1.28	ALOGPS
logP	-0.019	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.8 m³·mol⁻¹	ChemAxon
Polarizability	42.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.219	31661259
DarkChem	[M-H]-	199.199	31661259
DeepCCS	[M+H]+	203.494	30932474
DeepCCS	[M-H]-	201.136	30932474
DeepCCS	[M-2H]-	234.021	30932474
DeepCCS	[M+Na]+	210.107	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.3	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	201.6	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azaleatin 3-arabinoside	COC1=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1	5068.5	Standard polar	33892256
Azaleatin 3-arabinoside	COC1=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1	4095.3	Standard non polar	33892256
Azaleatin 3-arabinoside	COC1=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1	4292.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azaleatin 3-arabinoside,1TMS,isomer #1	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4209.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TMS,isomer #2	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4182.9	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TMS,isomer #3	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4191.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4235.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TMS,isomer #5	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4194.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TMS,isomer #6	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4206.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4084.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4078.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #11	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4072.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #12	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4057.8	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4105.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4090.8	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #15	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4070.9	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #2	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4075.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #3	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4060.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #4	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4088.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #5	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4111.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4047.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #7	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4048.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #8	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4030.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TMS,isomer #9	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4085.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3951.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #10	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4050.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3954.9	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3945.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	3966.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #14	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3911.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #15	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3938.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #16	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3928.8	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3942.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3930.9	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #19	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3959.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3943.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3976.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	3958.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	3988.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #5	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3952.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #6	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3937.9	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #7	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3970.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #8	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3926.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TMS,isomer #9	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3959.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3891.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #10	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3881.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3885.8	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3865.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3856.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #14	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3877.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3881.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3861.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3876.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3852.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3868.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	3929.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #7	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3865.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #8	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3895.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,4TMS,isomer #9	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3897.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,5TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3842.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,5TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3856.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,5TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	3832.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,5TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	3825.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,5TMS,isomer #5	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3846.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,5TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3842.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,6TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3812.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TBDMS,isomer #1	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4492.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TBDMS,isomer #2	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4469.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TBDMS,isomer #3	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4471.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4465.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TBDMS,isomer #5	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4445.9	Semi standard non polar	33892256
Azaleatin 3-arabinoside,1TBDMS,isomer #6	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4464.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4589.8	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4567.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #11	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4556.8	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #12	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4531.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #13	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4612.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #14	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4590.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #15	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4547.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #2	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4581.9	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #3	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4558.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #4	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4585.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #5	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4614.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4559.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #7	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4557.6	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #8	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4529.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,2TBDMS,isomer #9	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4570.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4705.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #10	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4701.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #11	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4700.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #12	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4664.1	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #13	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4636.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #14	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4613.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #15	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4634.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #16	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4603.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #17	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4682.3	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #18	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4643.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #19	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4624.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4667.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #20	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4690.4	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4643.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4676.5	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #5	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4651.7	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #6	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4648.8	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #7	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4667.0	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #8	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4617.2	Semi standard non polar	33892256
Azaleatin 3-arabinoside,3TBDMS,isomer #9	COC1=CC(O)=CC2=C1C(=O)C(OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4634.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azaleatin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ur-9206700000-6376d3dad9a10256b23a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azaleatin 3-arabinoside GC-MS (3 TMS) - 70eV, Positive	splash10-0f6t-3610029000-d0aba12ac0f8deef82de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azaleatin 3-arabinoside 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 - Azaleatin 3-arabinoside 10V, Positive-QTOF	splash10-015a-0128900000-380414f100b198526992	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 20V, Positive-QTOF	splash10-014i-0259100000-505b4a274a6493042c59	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 40V, Positive-QTOF	splash10-0lds-2894000000-6cc969fda061a928e31a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 10V, Negative-QTOF	splash10-00kb-2215900000-a20c14942f6c60686e21	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 20V, Negative-QTOF	splash10-00kb-2597300000-d5b46caafb09273b14a4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 40V, Negative-QTOF	splash10-0005-5391000000-df4284afe38e132dc3fc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 10V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 20V, Positive-QTOF	splash10-0002-0000900000-f26cf559ab79b01aeba8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 40V, Positive-QTOF	splash10-014i-1901400000-c92493fd844aab1e28ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 10V, Negative-QTOF	splash10-0002-0000900000-20944b7521ffa97c9885	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 20V, Negative-QTOF	splash10-0002-0300900000-31ac2aa3356ffbe5eb88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azaleatin 3-arabinoside 40V, Negative-QTOF	splash10-0gba-1910300000-ad68d1d7121e362eb442	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB016386

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

131752176

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 Azaleatin 3-arabinoside (HMDB0037359)

MOL for HMDB0037359 (Azaleatin 3-arabinoside)

3D MOL for HMDB0037359 (Azaleatin 3-arabinoside)

3D SDF for HMDB0037359 (Azaleatin 3-arabinoside)

3D-SDF for HMDB0037359 (Azaleatin 3-arabinoside)

PDB for HMDB0037359 (Azaleatin 3-arabinoside)

3D PDB for HMDB0037359 (Azaleatin 3-arabinoside)

SMILES for HMDB0037359 (Azaleatin 3-arabinoside)

INCHI for HMDB0037359 (Azaleatin 3-arabinoside)

Structure for HMDB0037359 (Azaleatin 3-arabinoside)

3D Structure for HMDB0037359 (Azaleatin 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra