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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:07 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039746

Secondary Accession Numbers

HMDB39746

Metabolite Identification

Common Name

4''-O-Acetylafzelin

Description

4''-O-Acetylafzelin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 4''-O-Acetylafzelin has been detected, but not quantified in, herbs and spices. This could make 4''-O-acetylafzelin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4''-O-Acetylafzelin.

Structure

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


  Mrv0541 05061311222D          

 34 37  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    4.2868    0.8250    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 19  1  0  0  0  0
 24 10  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 10  1  0  0  0  0
 32 20  1  0  0  0  0
 33 15  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0039746
     RDKit          3D
4''-O-Acetylafzelin
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7899    1.0626    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    0.2315   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -0.4067   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.1665    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.5857   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.3786   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    1.6915   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5477    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -0.5870    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -0.4530    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -0.5274    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    0.5393    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9047    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.3002    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.6451    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    4.5979    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    5.9436    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    4.2264   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.9069   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    0.2892   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -0.9053   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.0809   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.3332   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988   -2.4958   -1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -3.4124   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -3.2926   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -4.4148    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -2.0391    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -1.8339    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.7640    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.8083    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.1678    2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.6113    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -2.8428    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    0.9204   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    2.1332   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8657    0.7655    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -1.0655   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.0368   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    1.5239   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0995   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    2.4588   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -0.7363   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.6541    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    3.9521    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    6.2426    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    4.9833   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    2.6426   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722   -0.2321   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -2.5975   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641   -4.4198   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -4.5488    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -2.6530    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -3.0881    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.3714    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -3.5704    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061311222D          

 34 37  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    4.2868    0.8250    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 19  1  0  0  0  0
 24 10  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 10  1  0  0  0  0
 32 20  1  0  0  0  0
 33 15  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039746

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-9-20(32-10(2)24)18(29)19(30)23(31-9)34-22-17(28)16-14(27)7-13(26)8-15(16)33-21(22)11-3-5-12(25)6-4-11/h3-9,18-20,23,25-27,29-30H,1-2H3

> <INCHI_KEY>
AGQLGMXLTFMOAP-UHFFFAOYSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.4142

> <EXACT_MASS>
474.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88457286357818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.6467654026666672

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44021447238563

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.43389043637306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916111614138876

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
114.90239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039746
     RDKit          3D
4''-O-Acetylafzelin
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7899    1.0626    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    0.2315   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -0.4067   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.1665    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.5857   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.3786   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    1.6915   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5477    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -0.5870    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -0.4530    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -0.5274    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    0.5393    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9047    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.3002    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.6451    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    4.5979    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    5.9436    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    4.2264   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.9069   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    0.2892   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -0.9053   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.0809   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.3332   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988   -2.4958   -1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -3.4124   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -3.2926   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -4.4148    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -2.0391    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -1.8339    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.7640    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.8083    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.1678    2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.6113    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -2.8428    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    0.9204   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    2.1332   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8657    0.7655    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -1.0655   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.0368   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    1.5239   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0995   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    2.4588   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -0.7363   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.6541    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    3.9521    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    6.2426    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    4.9833   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    2.6426   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722   -0.2321   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -2.5975   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641   -4.4198   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -4.5488    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -2.6530    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -3.0881    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.3714    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -3.5704    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   13   14                                                       
CONECT    8   13   15                                                       
CONECT    9    1   20   31                                                  
CONECT   10    2   24   32                                                  
CONECT   11    3    4   21                                                  
CONECT   12    5    6   25                                                  
CONECT   13    7    8   26                                                  
CONECT   14    7   16   27                                                  
CONECT   15    8   16   33                                                  
CONECT   16   14   15   17                                                  
CONECT   17   16   22   28                                                  
CONECT   18   19   20   29                                                  
CONECT   19   18   23   30                                                  
CONECT   20    9   18   32                                                  
CONECT   21   11   22   33                                                  
CONECT   22   17   21   34                                                  
CONECT   23   19   31   34                                                  
CONECT   24   10                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31    9   23                                                       
CONECT   32   10   20                                                       
CONECT   33   15   21                                                       
CONECT   34   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0039746
HETATM    1  C1  UNL     1       6.790   1.063   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.700   0.231  -0.557  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.831  -0.407  -1.636  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.510   0.166   0.115  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.378  -0.586  -0.323  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.299   0.379  -0.667  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.952   1.691  -1.080  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.508   0.548   0.468  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.705  -0.587   0.546  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.422  -0.453   1.394  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.700  -0.527   0.825  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.448   0.539   0.425  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.014   1.905   0.558  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.979   2.300   1.331  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.564   3.645   1.398  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.207   4.598   0.675  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.833   5.944   0.709  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.267   4.226  -0.121  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.657   2.907  -0.174  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.646   0.289  -0.118  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.139  -0.905  -0.282  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.390  -1.081  -0.853  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.919  -2.333  -1.031  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.199  -2.496  -1.616  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.196  -3.412  -0.637  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.926  -3.293  -0.055  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.257  -4.415   0.317  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.414  -2.039   0.115  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.180  -1.834   0.675  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.437  -2.764   1.070  1.00  0.00           O  
HETATM   31  C22 UNL     1       1.527  -1.808   0.896  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.354  -2.168   2.232  1.00  0.00           O  
HETATM   33  C23 UNL     1       3.001  -1.611   0.694  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.544  -2.843   0.274  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.748   0.920  -0.505  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.464   2.133  -0.051  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.866   0.766   1.105  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.715  -1.065  -1.290  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.635   0.037  -1.487  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.595   1.524  -1.967  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.572   2.100  -0.259  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.200   2.459  -1.344  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.323  -0.736  -0.489  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.405   1.654   1.975  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.269   3.952   2.022  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.134   6.243   0.020  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.791   4.983  -0.706  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.498   2.643  -0.812  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.972  -0.232  -1.169  1.00  0.00           H  
HETATM   50  H16 UNL     1      -7.297  -2.598  -2.617  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.564  -4.420  -0.754  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.404  -4.549   0.719  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.165  -2.653   0.282  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.704  -3.088   2.334  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.529  -1.371   1.647  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.977  -3.570   0.647  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9
CONECT    9   10   31   43
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   18
CONECT   17   46
CONECT   18   19   19   47
CONECT   19   48
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   49
CONECT   23   24   25   25
CONECT   24   50
CONECT   25   26   51
CONECT   26   27   28   28
CONECT   27   52
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0039746
     RDKit          3D
4''-O-Acetylafzelin
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7899    1.0626    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    0.2315   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -0.4067   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.1665    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.5857   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.3786   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    1.6915   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5477    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -0.5870    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -0.4530    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -0.5274    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    0.5393    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9047    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.3002    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.6451    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    4.5979    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    5.9436    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    4.2264   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.9069   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    0.2892   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -0.9053   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.0809   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.3332   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988   -2.4958   -1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -3.4124   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -3.2926   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -4.4148    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -2.0391    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -1.8339    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.7640    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.8083    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.1678    2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.6113    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -2.8428    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    0.9204   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    2.1332   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8657    0.7655    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -1.0655   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.0368   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    1.5239   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0995   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    2.4588   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -0.7363   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.6541    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    3.9521    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    6.2426    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    4.9833   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    2.6426   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722   -0.2321   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -2.5975   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641   -4.4198   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -4.5488    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -2.6530    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -3.0881    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.3714    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -3.5704    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(4''-acetylrhamnoside)	HMDB
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₁

Average Molecular Weight

474.4142

Monoisotopic Molecular Weight

474.116211546

IUPAC Name

6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

135618-17-6

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C23H22O11/c1-9-20(32-10(2)24)18(29)19(30)23(31-9)34-22-17(28)16-14(27)7-13(26)8-15(16)33-21(22)11-3-5-12(25)6-4-11/h3-9,18-20,23,25-27,29-30H,1-2H3

InChI Key

AGQLGMXLTFMOAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
1,2-diol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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: HMDB0039746)
Cytoplasm (HMDB: HMDB0039746)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039746)

Source

Exogenous

Food

Food (HMDB: HMDB0039746)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039746)

Not Available

Nutrient (HMDB: HMDB0039746)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	199 - 201 °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	0.83 g/L	ALOGPS
logP	2.45	ALOGPS
logP	1.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.9 m³·mol⁻¹	ChemAxon
Polarizability	45.88 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
DeepCCS	[M+H]+	202.007	30932474
DeepCCS	[M-H]-	199.611	30932474
DeepCCS	[M-2H]-	232.495	30932474
DeepCCS	[M+Na]+	207.919	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4''-O-Acetylafzelin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O	5904.2	Standard polar	33892256
4''-O-Acetylafzelin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O	4024.2	Standard non polar	33892256
4''-O-Acetylafzelin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O	4330.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4''-O-Acetylafzelin,1TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4103.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4077.5	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4077.8	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4095.9	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4103.8	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	3982.1	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4011.4	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3972.8	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4004.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3988.5	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3960.7	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3982.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3971.7	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	3988.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3976.8	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3924.1	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3946.5	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	3923.1	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3910.5	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3893.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3876.7	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3950.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3896.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3882.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3921.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,4TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3895.4	Semi standard non polar	33892256
4''-O-Acetylafzelin,4TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3903.8	Semi standard non polar	33892256
4''-O-Acetylafzelin,4TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3887.6	Semi standard non polar	33892256
4''-O-Acetylafzelin,4TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3841.6	Semi standard non polar	33892256
4''-O-Acetylafzelin,4TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3861.1	Semi standard non polar	33892256
4''-O-Acetylafzelin,5TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3854.1	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4331.8	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4308.2	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4323.9	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4338.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,1TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4342.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4454.2	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4439.4	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4422.5	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4445.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4435.2	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4420.6	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4413.5	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4408.6	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4434.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,2TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4429.9	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4567.7	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4535.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4554.7	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4561.5	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4515.6	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4512.3	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4527.8	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4527.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4530.0	Semi standard non polar	33892256
4''-O-Acetylafzelin,3TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4497.2	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 - 4''-O-Acetylafzelin GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9314500000-165b47b4e50d6b77c31b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4''-O-Acetylafzelin GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4500019000-507dfca167bd343f6baf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4''-O-Acetylafzelin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4''-O-Acetylafzelin 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 - 4''-O-Acetylafzelin 10V, Positive-QTOF	splash10-000i-0080900000-9576d13c4191424e0c5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 20V, Positive-QTOF	splash10-000i-0090100000-603a477862ec60e26768	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 40V, Positive-QTOF	splash10-000i-2590000000-59cc4b16cf5b28cc0552	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 10V, Negative-QTOF	splash10-00dr-3241900000-8fc75c807bb003d53b44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 20V, Negative-QTOF	splash10-000i-3090300000-5938ac985fb7e7cdddc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 40V, Negative-QTOF	splash10-0a4r-6490000000-25e8d1f307a8dd466812	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 10V, Negative-QTOF	splash10-00di-0000900000-ac084c95f86e0627cc0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 20V, Negative-QTOF	splash10-00di-0300900000-7ecff61566c834db910a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 40V, Negative-QTOF	splash10-0fdo-2910200000-dc6c4ea0df9fd6ed36fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 10V, Positive-QTOF	splash10-004i-0000900000-391c5d35225c1c4b8bf6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 20V, Positive-QTOF	splash10-004i-0000900000-3727d19cfb97faf657c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylafzelin 40V, Positive-QTOF	splash10-0ufr-1901400000-f210dc43a82077ff876c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019393

KNApSAcK ID

C00005862

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

14861229

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 4''-O-Acetylafzelin (HMDB0039746)

MOL for HMDB0039746 (4''-O-Acetylafzelin)

3D MOL for HMDB0039746 (4''-O-Acetylafzelin)

3D SDF for HMDB0039746 (4''-O-Acetylafzelin)

3D-SDF for HMDB0039746 (4''-O-Acetylafzelin)

PDB for HMDB0039746 (4''-O-Acetylafzelin)

3D PDB for HMDB0039746 (4''-O-Acetylafzelin)

SMILES for HMDB0039746 (4''-O-Acetylafzelin)

INCHI for HMDB0039746 (4''-O-Acetylafzelin)

Structure for HMDB0039746 (4''-O-Acetylafzelin)

3D Structure for HMDB0039746 (4''-O-Acetylafzelin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra