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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:17 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037486

Secondary Accession Numbers

HMDB37486

Metabolite Identification

Common Name

Isosakuranetin 7-xyloside

Description

Isosakuranetin 7-xyloside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isosakuranetin 7-xyloside has been detected, but not quantified in, fruits. This could make isosakuranetin 7-xyloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isosakuranetin 7-xyloside.

Structure

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


  Mrv0541 05061309482D          

 30 33  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    2.1434   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    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
    4.2868    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27 11  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
M  END

HMDB0037486
     RDKit          3D
Isosakuranetin 7-xyloside
 52 55  0  0  0  0  0  0  0  0999 V2000
    8.9091   -0.0317   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442   -1.0845   -0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.7364   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.5714   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.9448    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0310    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.3519    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.8269    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.0559    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    2.8831    2.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    1.2452    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.6838    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    2.8742    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.8164    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.3910    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.2325   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -1.0227   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -1.9917    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -1.4478    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221   -0.5769    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    0.7885    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -0.8644   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203    0.1633   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -0.9986   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -2.1576   -2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.7645    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.0340    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3703    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -1.3603    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -1.7075    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    0.5197   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    0.7360   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355   -0.3669   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292    1.3765   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    2.0209    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    0.0834    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    2.4390    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    2.0886   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    3.5628    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.1893    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -0.0597    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -2.2843    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -0.8443    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279   -0.7997    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988    1.2954   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -1.7899   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    0.9838   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -0.1111   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -2.9499   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.7047   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -2.1217    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -2.7336    0.0384 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28  7  1  0
 27 11  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
 30 52  1  0
M  END


  Mrv0541 05061309482D          

 30 33  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    2.1434   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    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
    4.2868    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27 11  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037486

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3

> <INCHI_KEY>
CNNUKFIXGVQJSF-UHFFFAOYSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30883496945621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.343268955

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.235946307201553

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.837321694188677

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52659850376857

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
101.95399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037486
     RDKit          3D
Isosakuranetin 7-xyloside
 52 55  0  0  0  0  0  0  0  0999 V2000
    8.9091   -0.0317   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442   -1.0845   -0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.7364   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.5714   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.9448    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0310    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.3519    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.8269    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.0559    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    2.8831    2.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    1.2452    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.6838    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    2.8742    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.8164    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.3910    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.2325   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -1.0227   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -1.9917    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -1.4478    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221   -0.5769    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    0.7885    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -0.8644   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203    0.1633   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -0.9986   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -2.1576   -2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.7645    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.0340    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3703    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -1.3603    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -1.7075    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    0.5197   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    0.7360   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355   -0.3669   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292    1.3765   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    2.0209    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    0.0834    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    2.4390    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    2.0886   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    3.5628    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.1893    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -0.0597    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -2.2843    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -0.8443    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279   -0.7997    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988    1.2954   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -1.7899   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    0.9838   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -0.1111   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -2.9499   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.7047   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -2.1217    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -2.7336    0.0384 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28  7  1  0
 27 11  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
 30 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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   13                                                       
CONECT    7   12   17                                                       
CONECT    8   14   16                                                       
CONECT    9   15   28                                                       
CONECT   10    2    3   16                                                  
CONECT   11    4    5   27                                                  
CONECT   12    6    7   29                                                  
CONECT   13    6   18   22                                                  
CONECT   14    8   18   23                                                  
CONECT   15    9   19   24                                                  
CONECT   16    8   10   30                                                  
CONECT   17    7   18   30                                                  
CONECT   18   13   14   17                                                  
CONECT   19   15   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   28   29                                                  
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27    1   11                                                       
CONECT   28    9   21                                                       
CONECT   29   12   21                                                       
CONECT   30   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0037486
HETATM    1  C1  UNL     1       8.909  -0.032  -1.177  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.044  -1.084  -0.777  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.768  -0.736  -0.291  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.369   0.571  -0.205  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.105   0.945   0.274  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.238  -0.031   0.671  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.900   0.352   1.188  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.638   1.827   1.059  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.317   2.056   1.747  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.163   2.883   2.669  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.199   1.245   1.273  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.107   1.684   1.407  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.433   2.874   1.974  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.103   0.816   0.916  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.817  -0.391   0.337  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.805  -1.232  -0.141  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.172  -1.023  -0.123  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.866  -1.992   0.615  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.077  -1.448   1.056  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.722  -0.577   0.024  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.629   0.788   0.338  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.261  -0.864  -1.377  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.720   0.163  -2.198  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.781  -0.999  -1.516  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.500  -2.158  -2.228  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.475  -0.765   0.236  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.553   0.034   0.696  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.875  -0.370   0.579  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.625  -1.360   0.591  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.876  -1.707   0.115  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.514   0.520  -2.060  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.959   0.736  -0.350  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.935  -0.367  -1.333  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.029   1.377  -0.511  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.858   2.021   0.307  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.881   0.083   2.295  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.422   2.439   1.566  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.599   2.089  -0.003  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.869   3.563   2.336  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.125   1.189   1.036  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.451  -0.060   0.336  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.759  -2.284   1.367  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.935  -0.844   1.988  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.828  -0.800   0.049  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.399   1.295  -0.032  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.813  -1.790  -1.714  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.253   0.984  -1.933  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.358  -0.111  -2.054  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.389  -2.950  -1.657  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.278  -1.705  -0.217  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.934  -2.122   0.907  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.213  -2.734   0.038  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   29
CONECT    7    8   28   36
CONECT    8    9   37   38
CONECT    9   10   10   11
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   16   26
CONECT   16   17
CONECT   17   18   24   41
CONECT   18   19
CONECT   19   20   42   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
CONECT   26   27   27   50
CONECT   27   28
CONECT   29   30   30   51
CONECT   30   52
END

HMDB0037486
     RDKit          3D
Isosakuranetin 7-xyloside
 52 55  0  0  0  0  0  0  0  0999 V2000
    8.9091   -0.0317   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442   -1.0845   -0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.7364   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.5714   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.9448    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0310    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.3519    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.8269    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.0559    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    2.8831    2.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    1.2452    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.6838    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    2.8742    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.8164    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.3910    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.2325   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -1.0227   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -1.9917    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -1.4478    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221   -0.5769    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    0.7885    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -0.8644   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203    0.1633   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -0.9986   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -2.1576   -2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.7645    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.0340    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3703    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -1.3603    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -1.7075    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    0.5197   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    0.7360   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355   -0.3669   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292    1.3765   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    2.0209    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    0.0834    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    2.4390    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    2.0886   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    3.5628    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.1893    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -0.0597    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -2.2843    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -0.8443    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279   -0.7997    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988    1.2954   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -1.7899   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    0.9838   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -0.1111   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -2.9499   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.7047   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -2.1217    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -2.7336    0.0384 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28  7  1  0
 27 11  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isosakuranetin 7-O-xyloside	HMDB

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

83728-89-6

SMILES

COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3

InChI Key

CNNUKFIXGVQJSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
O-glycosyl compound
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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: HMDB0037486)
Cytoplasm (HMDB: HMDB0037486)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037486)

Source

Exogenous

Food

Food (HMDB: HMDB0037486)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037486)

Not Available

Nutrient (HMDB: HMDB0037486)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 142 °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	0.65 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.34	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.95 m³·mol⁻¹	ChemAxon
Polarizability	42.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.526	31661259
DarkChem	[M-H]-	195.602	31661259
DeepCCS	[M+H]+	193.718	30932474
DeepCCS	[M-H]-	191.36	30932474
DeepCCS	[M-2H]-	225.216	30932474
DeepCCS	[M+Na]+	200.444	30932474
AllCCS	[M+H]+	200.3	32859911
AllCCS	[M+H-H2O]+	197.7	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.3	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isosakuranetin 7-xyloside	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1	4527.9	Standard polar	33892256
Isosakuranetin 7-xyloside	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1	3720.9	Standard non polar	33892256
Isosakuranetin 7-xyloside	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1	3890.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isosakuranetin 7-xyloside,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3896.7	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	3839.9	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3860.7	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3830.7	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3784.5	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3793.7	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3769.4	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3752.0	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3757.4	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3752.3	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3700.1	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3704.0	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3699.0	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3693.7	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3661.1	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4152.8	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4122.6	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4128.5	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4116.0	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4311.1	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4309.1	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4302.6	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4292.2	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4298.1	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4298.0	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4432.0	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4452.5	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4436.3	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,3TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4452.0	Semi standard non polar	33892256
Isosakuranetin 7-xyloside,4TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4574.1	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 - Isosakuranetin 7-xyloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdr-6119300000-3214401a2a70a8dcd11c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosakuranetin 7-xyloside GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-3152039000-cf1ca605d48369af1248	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosakuranetin 7-xyloside 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 - Isosakuranetin 7-xyloside 10V, Positive-QTOF	splash10-0gbi-0190500000-8011903abc1ee19de19a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Positive-QTOF	splash10-00kr-0390000000-5e0366e20b74d1efed2c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Positive-QTOF	splash10-0fy9-1960000000-6096a12b4864e8672079	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 10V, Negative-QTOF	splash10-014r-3293800000-93bacfa8a20be597afb4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Negative-QTOF	splash10-00kr-1191000000-fcd12228701e474c0773	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Negative-QTOF	splash10-014l-3390000000-6aaef89a26d133fd5a77	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 10V, Negative-QTOF	splash10-014i-0000900000-32386c96f04ff8fe5fa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Negative-QTOF	splash10-014i-0030900000-0dcf40ec21d5dc9d2906	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Negative-QTOF	splash10-014j-4290000000-4d79c12da774d1b6c10e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 10V, Positive-QTOF	splash10-014i-0022900000-998cd3dd4b937895b9af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Positive-QTOF	splash10-0670-0048900000-d9c9d74bbd455f5a4dd8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Positive-QTOF	splash10-000i-0091000000-482fcca47d36819ac51c	2021-09-23	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

FDB016557

KNApSAcK ID

C00008221

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

74819383

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 Isosakuranetin 7-xyloside (HMDB0037486)

MOL for HMDB0037486 (Isosakuranetin 7-xyloside)

3D MOL for HMDB0037486 (Isosakuranetin 7-xyloside)

3D SDF for HMDB0037486 (Isosakuranetin 7-xyloside)

3D-SDF for HMDB0037486 (Isosakuranetin 7-xyloside)

PDB for HMDB0037486 (Isosakuranetin 7-xyloside)

3D PDB for HMDB0037486 (Isosakuranetin 7-xyloside)

SMILES for HMDB0037486 (Isosakuranetin 7-xyloside)

INCHI for HMDB0037486 (Isosakuranetin 7-xyloside)

Structure for HMDB0037486 (Isosakuranetin 7-xyloside)

3D Structure for HMDB0037486 (Isosakuranetin 7-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra