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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:15 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030824

Secondary Accession Numbers

HMDB30824

Metabolite Identification

Common Name

Afzelechin 7-apioside

Description

Afzelechin 7-apioside belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4. Based on a literature review very few articles have been published on Afzelechin 7-apioside.

Structure

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


  Mrv0541 02241211082D          

 29 32  0  0  0  0            999 V2000
    3.5059   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0030824
     RDKit          3D
Afzelechin 7-apioside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -8.1340    0.8116    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    1.3705    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    0.3118    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648   -0.3342   -1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -0.6930    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -0.9774    1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.3399    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.0170    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.3663   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -1.2206   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.5951   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.4608   -2.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -1.0920   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.2463   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    0.1393    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    0.2564    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.1670   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.5012    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.5890    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    1.9398    1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    1.1947    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    1.4925    2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1147    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.2452    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -1.1892   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -2.1342   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.4873   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.9215   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    1.4373   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178    1.1385    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    1.8297    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240    2.1191   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.4400   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994   -1.5854    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -0.1852    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -1.0297   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -1.6248   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -2.7444   -3.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.8001    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.9074   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    2.1689    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    2.7829    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    2.2570    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -0.5051    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.0999   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.2548   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.7516    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.0963   -3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -2.6069   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    1.6097    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    2.4279   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
  7 28  1  0
 28 29  1  0
 28  3  1  0
 15  9  1  0
 24 18  1  0
 27 13  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 02241211082D          

 29 32  0  0  0  0            999 V2000
    3.5059   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030824

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1(O)COC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-8-20(26)9-27-19(18(20)25)28-12-5-14(23)13-7-15(24)17(29-16(13)6-12)10-1-3-11(22)4-2-10/h1-6,15,17-19,21-26H,7-9H2

> <INCHI_KEY>
BJBAEYMVZJJUEM-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53707009478245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.3249408293333332

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.804066690323623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201173292528242

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142388160887873

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
98.42009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030824
     RDKit          3D
Afzelechin 7-apioside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -8.1340    0.8116    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    1.3705    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    0.3118    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648   -0.3342   -1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -0.6930    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -0.9774    1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.3399    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.0170    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.3663   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -1.2206   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.5951   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.4608   -2.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -1.0920   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.2463   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    0.1393    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    0.2564    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.1670   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.5012    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.5890    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    1.9398    1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    1.1947    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    1.4925    2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1147    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.2452    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -1.1892   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -2.1342   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.4873   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.9215   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    1.4373   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178    1.1385    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    1.8297    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240    2.1191   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.4400   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994   -1.5854    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -0.1852    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -1.0297   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -1.6248   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -2.7444   -3.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.8001    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.9074   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    2.1689    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    2.7829    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    2.2570    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -0.5051    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.0999   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.2548   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.7516    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.0963   -3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -2.6069   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    1.6097    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    2.4279   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
  7 28  1  0
 28 29  1  0
 28  3  1  0
 15  9  1  0
 24 18  1  0
 27 13  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.544  -3.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.879  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.879  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.544  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.212  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.212  -2.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.214  -3.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.878  -0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.546  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.211  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.123  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.455  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.455   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.123   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.211   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.546   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.878   1.155   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.212   1.925   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.123   3.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.790  -1.155   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.122  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.531  -1.011   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.849  -2.518   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.283   1.147   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.790   1.465   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.560   0.133   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.592  -1.011   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.805   1.037   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.214   0.411   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    5    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   12   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   22   25   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0030824
HETATM    1  O1  UNL     1      -8.134   0.812   0.621  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.897   1.371   0.420  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.895   0.312   0.025  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.265  -0.334  -1.151  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.657  -0.693   1.124  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.324  -0.977   1.191  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.672  -0.340   0.139  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.374   0.017   0.428  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.224  -0.366  -0.198  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.198  -1.221  -1.279  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.023  -1.595  -1.898  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.020  -2.461  -2.991  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.174  -1.092  -1.412  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.141  -0.246  -0.341  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.020   0.139   0.290  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.361   0.256   0.141  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.529   0.167  -0.634  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.661   0.501   0.248  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.603   1.589   1.114  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.636   1.940   1.957  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.789   1.195   1.961  1.00  0.00           C  
HETATM   22  O7  UNL     1       7.878   1.493   2.790  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.863   0.115   1.110  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.818  -0.245   0.253  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.642  -1.189  -1.247  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.826  -2.134  -0.227  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.421  -1.487  -2.064  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.515   0.921  -0.118  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.280   1.437  -1.371  1.00  0.00           O  
HETATM   30  H1  UNL     1      -8.518   1.138   1.474  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.541   1.830   1.360  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.924   2.119  -0.373  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.444  -0.440  -1.709  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.299  -1.585   0.943  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.950  -0.185   2.084  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.748  -1.030  -0.721  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.121  -1.625  -1.674  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.828  -2.744  -3.457  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.016   0.800   1.119  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.411   0.907  -1.465  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.667   2.169   1.090  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.554   2.783   2.608  1.00  0.00           H  
HETATM   43  H14 UNL     1       7.885   2.257   3.425  1.00  0.00           H  
HETATM   44  H15 UNL     1       7.759  -0.505   1.080  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.910  -1.100  -0.402  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.550  -1.255  -1.896  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.683  -1.752   0.670  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.531  -1.096  -3.095  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.392  -2.607  -2.174  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.299   1.610   0.703  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.186   2.428  -1.326  1.00  0.00           H  
CONECT    1    2   30
CONECT    2    3   31   32
CONECT    3    4    5   28
CONECT    4   33
CONECT    5    6   34   35
CONECT    6    7
CONECT    7    8   28   36
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   37
CONECT   11   12   13   13
CONECT   12   38
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   15   39
CONECT   16   17
CONECT   17   18   25   40
CONECT   18   19   19   24
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22   23
CONECT   22   43
CONECT   23   24   24   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   48   49
CONECT   28   29   50
CONECT   29   51
END

HMDB0030824
     RDKit          3D
Afzelechin 7-apioside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -8.1340    0.8116    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    1.3705    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    0.3118    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648   -0.3342   -1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -0.6930    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -0.9774    1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.3399    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.0170    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.3663   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -1.2206   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.5951   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.4608   -2.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -1.0920   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.2463   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    0.1393    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    0.2564    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.1670   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.5012    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.5890    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    1.9398    1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    1.1947    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    1.4925    2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1147    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.2452    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -1.1892   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -2.1342   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.4873   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.9215   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    1.4373   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178    1.1385    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    1.8297    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240    2.1191   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.4400   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994   -1.5854    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -0.1852    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -1.0297   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -1.6248   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -2.7444   -3.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.8001    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.9074   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    2.1689    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    2.7829    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    2.2570    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -0.5051    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.0999   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.2548   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.7516    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.0963   -3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -2.6069   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    1.6097    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    2.4279   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
  7 28  1  0
 28 29  1  0
 28  3  1  0
 15  9  1  0
 24 18  1  0
 27 13  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Afzelechin 7-O-beta-D-apiofuranoside	HMDB

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.3833

Monoisotopic Molecular Weight

406.126382302

IUPAC Name

7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol

Traditional Name

7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol

CAS Registry Number

114590-44-2

SMILES

OCC1(O)COC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C20H22O9/c21-8-20(26)9-27-19(18(20)25)28-12-5-14(23)13-7-15(24)17(29-16(13)6-12)10-1-3-11(22)4-2-10/h1-6,15,17-19,21-26H,7-9H2

InChI Key

BJBAEYMVZJJUEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavan-3-ols

Alternative Parents

Substituents

3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromane
1-benzopyran
Benzopyran
Pentose monosaccharide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
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: HMDB0030824)
Cytoplasm (HMDB: HMDB0030824)

Source

Endogenous

Endogenous (HMDB: HMDB0030824)

Plant

Plant (HMDB: HMDB0030824)

Exogenous

Food

Food (HMDB: HMDB0030824)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 - 137 °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	0.93 g/L	ALOGPS
logP	0.12	ALOGPS
logP	0.32	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.42 m³·mol⁻¹	ChemAxon
Polarizability	40.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	193.624	31661259
DarkChem	[M-H]-	188.189	31661259
DeepCCS	[M+H]+	193.925	30932474
DeepCCS	[M-H]-	191.567	30932474
DeepCCS	[M-2H]-	225.655	30932474
DeepCCS	[M+Na]+	200.883	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.2	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	193.4	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Afzelechin 7-apioside	OCC1(O)COC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC=C(O)C=C2)C1O	4623.6	Standard polar	33892256
Afzelechin 7-apioside	OCC1(O)COC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC=C(O)C=C2)C1O	3836.0	Standard non polar	33892256
Afzelechin 7-apioside	OCC1(O)COC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC=C(O)C=C2)C1O	4005.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Afzelechin 7-apioside,1TMS,isomer #1	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O	3830.4	Semi standard non polar	33892256
Afzelechin 7-apioside,1TMS,isomer #2	C[Si](C)(C)OC1(CO)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O	3842.9	Semi standard non polar	33892256
Afzelechin 7-apioside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	3829.1	Semi standard non polar	33892256
Afzelechin 7-apioside,1TMS,isomer #4	C[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(O)(CO)C3O)C=C2OC1C1=CC=C(O)C=C1	3821.7	Semi standard non polar	33892256
Afzelechin 7-apioside,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O)=C3CC2O)C=C1	3845.7	Semi standard non polar	33892256
Afzelechin 7-apioside,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)OCC1(O)CO	3865.3	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O	3803.3	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	3795.9	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O2	3752.0	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1	3789.5	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #13	C[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2OC1C1=CC=C(O)C=C1	3794.0	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1	3739.0	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1	3809.3	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #2	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3761.7	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #3	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	3765.5	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #4	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O	3745.5	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #5	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	3796.9	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	3777.4	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O)=CC(O)=C3CC2O)C=C1	3789.2	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #8	C[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2OC1C1=CC=C(O)C=C1	3760.2	Semi standard non polar	33892256
Afzelechin 7-apioside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)OCC1(CO)O[Si](C)(C)C	3792.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3717.1	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #10	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	3666.2	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	3716.2	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O2	3653.1	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1	3725.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1	3697.1	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1	3643.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #16	C[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1C1=CC=C(O)C=C1	3683.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O2	3667.5	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1	3729.2	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1	3652.0	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #2	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	3683.5	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1	3664.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #3	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O	3684.2	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #4	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	3722.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #5	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3621.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #6	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3692.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #7	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3698.1	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #8	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	3619.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TMS,isomer #9	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	3674.9	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3567.2	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #10	C[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	3547.0	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O2	3586.2	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1	3655.7	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1	3598.9	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1	3587.5	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1	3588.5	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #2	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3646.0	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #3	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3635.8	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #4	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O	3567.5	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #5	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	3620.1	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #6	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C	3616.7	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #7	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3557.7	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #8	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3533.9	Semi standard non polar	33892256
Afzelechin 7-apioside,4TMS,isomer #9	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3616.7	Semi standard non polar	33892256
Afzelechin 7-apioside,5TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O	3515.8	Semi standard non polar	33892256
Afzelechin 7-apioside,5TMS,isomer #2	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3493.5	Semi standard non polar	33892256
Afzelechin 7-apioside,5TMS,isomer #3	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3566.1	Semi standard non polar	33892256
Afzelechin 7-apioside,5TMS,isomer #4	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C	3520.1	Semi standard non polar	33892256
Afzelechin 7-apioside,5TMS,isomer #5	C[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3487.1	Semi standard non polar	33892256
Afzelechin 7-apioside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1	3540.3	Semi standard non polar	33892256
Afzelechin 7-apioside,6TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	3472.7	Semi standard non polar	33892256
Afzelechin 7-apioside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O	4089.1	Semi standard non polar	33892256
Afzelechin 7-apioside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CO)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O	4108.8	Semi standard non polar	33892256
Afzelechin 7-apioside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	4098.1	Semi standard non polar	33892256
Afzelechin 7-apioside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(O)(CO)C3O)C=C2OC1C1=CC=C(O)C=C1	4109.2	Semi standard non polar	33892256
Afzelechin 7-apioside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O)=C3CC2O)C=C1	4108.0	Semi standard non polar	33892256
Afzelechin 7-apioside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)OCC1(O)CO	4136.2	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O	4274.3	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	4297.1	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C=C1)O2	4238.9	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1	4287.0	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)C=C2OC1C1=CC=C(O)C=C1	4286.6	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1	4248.3	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1	4320.3	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	4239.3	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O	4262.8	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O	4223.4	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	4282.7	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	4284.1	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3CC2O)C=C1	4301.1	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)C=C2OC1C1=CC=C(O)C=C1	4259.2	Semi standard non polar	33892256
Afzelechin 7-apioside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)OCC1(CO)O[Si](C)(C)C(C)(C)C	4294.5	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	4399.8	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	4344.8	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1CC(O)C(C1=CC=C(O)C=C1)O2	4418.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C=C1)O2	4348.0	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1	4445.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1	4441.7	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1	4356.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2OC1C1=CC=C(O)C=C1	4362.5	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C=C1)O2	4351.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1	4437.4	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1	4343.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O	4417.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1	4366.6	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O	4358.7	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	4428.5	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	4309.8	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	4395.4	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	4393.1	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O	4321.3	Semi standard non polar	33892256
Afzelechin 7-apioside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	4417.2	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	4388.9	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	4424.7	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C=C1)O2	4399.5	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1	4525.4	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1	4486.0	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1	4439.6	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1	4456.9	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	4509.1	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	4461.2	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O	4441.4	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC(O)=C3CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	4523.1	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C=C4)OC3=C2)C1O[Si](C)(C)C(C)(C)C	4408.1	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	4440.9	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	4380.5	Semi standard non polar	33892256
Afzelechin 7-apioside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	4496.4	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 - Afzelechin 7-apioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adr-9116000000-52a2cf409c70c6ea8e43	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afzelechin 7-apioside GC-MS (4 TMS) - 70eV, Positive	splash10-0ufr-6160819000-7f62b544cb2f2a158146	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afzelechin 7-apioside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afzelechin 7-apioside 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 - Afzelechin 7-apioside 10V, Positive-QTOF	splash10-0a6r-0293200000-01297ea4eb28325944c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 20V, Positive-QTOF	splash10-0adr-0690000000-9f3c0a233c43f9d519f6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 40V, Positive-QTOF	splash10-0ab9-1930000000-798e603f98172de71f02	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 10V, Negative-QTOF	splash10-0ab9-1289700000-1e969075b90b98f56969	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 20V, Negative-QTOF	splash10-05g0-0793000000-cf52cd9a5c200d960374	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 40V, Negative-QTOF	splash10-00g3-1940000000-09fb3e7b47df3e4e5dab	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 10V, Positive-QTOF	splash10-0a4i-0092400000-4b03f42ebeb3095fa7d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 20V, Positive-QTOF	splash10-00or-0794000000-86108d546fa4ed539eb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 40V, Positive-QTOF	splash10-0ar0-6951000000-fd113e2a8f5a609c429d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 10V, Negative-QTOF	splash10-0a4i-0050900000-7187b2cd09bc07f60597	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 20V, Negative-QTOF	splash10-0ab9-0290000000-985c6aeea01c23b21cdc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afzelechin 7-apioside 40V, Negative-QTOF	splash10-0l06-2690000000-98c2b24a56344fdd7c51	2021-09-22	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

FDB002780

KNApSAcK ID

C00008836

Chemspider ID

35013267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13888255

PDB ID

Not Available

ChEBI ID

173137

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Afzelechin 7-apioside → [(5-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]sulfonic acid	details
Afzelechin 7-apioside → (2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Afzelechin 7-apioside → [4-(7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid	details

Showing metabocard for Afzelechin 7-apioside (HMDB0030824)

MOL for HMDB0030824 (Afzelechin 7-apioside)

3D MOL for HMDB0030824 (Afzelechin 7-apioside)

3D SDF for HMDB0030824 (Afzelechin 7-apioside)

3D-SDF for HMDB0030824 (Afzelechin 7-apioside)

PDB for HMDB0030824 (Afzelechin 7-apioside)

3D PDB for HMDB0030824 (Afzelechin 7-apioside)

SMILES for HMDB0030824 (Afzelechin 7-apioside)

INCHI for HMDB0030824 (Afzelechin 7-apioside)

Structure for HMDB0030824 (Afzelechin 7-apioside)

3D Structure for HMDB0030824 (Afzelechin 7-apioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions