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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:44 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035023

Secondary Accession Numbers

HMDB35023

Metabolite Identification

Common Name

Acacetin 7-[apiosyl(1->6)-glucoside]

Description

Acacetin 7-[apiosyl(1->6)-glucoside] belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Acacetin 7-[apiosyl(1->6)-glucoside] has been detected, but not quantified in, fats and oils and herbs and spices. This could make acacetin 7-[apiosyl(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acacetin 7-[apiosyl(1->6)-glucoside].

Structure

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


  Mrv0541 05061308122D          

 41 45  0  0  0  0            999 V2000
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 41 25  1  0  0  0  0
M  END

HMDB0035023
     RDKit          3D
Acacetin 7-[apiosyl(1->6)-glucoside]
 71 75  0  0  0  0  0  0  0  0999 V2000
   11.6587    1.0461   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308122D          

 41 45  0  0  0  0            999 V2000
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   -2.1826   -3.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 24  1  0  0  0  0
 28 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 27  1  0  0  0  0
 36  1  1  0  0  0  0
 36 13  1  0  0  0  0
 37  9  1  0  0  0  0
 37 26  1  0  0  0  0
 38 11  1  0  0  0  0
 38 26  1  0  0  0  0
 39 14  1  0  0  0  0
 39 25  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035023

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3

> <INCHI_KEY>
FSUVCZVLSOYPAU-UHFFFAOYSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.577854263533006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.6919839636666658

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.70194272949662

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.513943480649479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
136.21079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035023
     RDKit          3D
Acacetin 7-[apiosyl(1->6)-glucoside]
 71 75  0  0  0  0  0  0  0  0999 V2000
   11.6587    1.0461   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    1.0224   -3.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913    0.6754   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.3140   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -0.0228   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -0.0009   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.3521    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771   -0.7361    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -1.0691    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -1.4112    3.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -1.0077    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -1.3195    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.7111    3.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -1.2402    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.8497    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -0.7538   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -1.0382    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    0.1642    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.0121    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    1.1438    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770    1.0453    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    1.0275   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -0.0523   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7259    0.2723    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0055    1.7029   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719    1.8085   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369    2.4569    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6231    1.9163    1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6607    2.2455   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293    2.5107   -1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.3268    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.4066    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -2.3857    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -3.6643    0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -2.0218   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -1.4817   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.5386   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.6097    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.3044   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    0.3688   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870    0.7039   -2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798    0.0373   -3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.5204   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1450    1.7077   -3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068    0.2888   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096   -0.2942    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.7829    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -1.8511    4.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.4982    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.4896    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.0495   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    1.1948    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    2.0808    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.0824   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5552   -0.3860   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174    0.1406    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8353    2.1815   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6613    2.4171    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021    3.5217    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    2.1283    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278    3.1259   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309    2.5584   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -1.4506    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -2.1191    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -2.3243   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -3.5292    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.9280   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.5664   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2323   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    0.3888   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    0.9947   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 15 37  1  0
 37 38  2  0
 38 39  1  0
  6 40  1  0
 40 41  2  0
 41  3  1  0
 39  7  1  0
 38 11  1  0
 35 17  1  0
 29 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  8 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 40 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.859 -11.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.105  -8.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.828  -9.232   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.335  -9.552   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.889 -12.161   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.684 -10.262   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.741 -10.178   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.074  -7.074   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   14   18                                                       
CONECT    8   16   17                                                       
CONECT    9   19   37                                                       
CONECT   10   27   28                                                       
CONECT   11   27   38                                                       
CONECT   12    2    3   17                                                  
CONECT   13    4    5   36                                                  
CONECT   14    6    7   39                                                  
CONECT   15    6   20   29                                                  
CONECT   16    8   20   30                                                  
CONECT   17    8   12   40                                                  
CONECT   18    7   20   40                                                  
CONECT   19    9   21   41                                                  
CONECT   20   15   16   18                                                  
CONECT   21   19   22   31                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   25   33                                                  
CONECT   24   26   27   34                                                  
CONECT   25   23   39   41                                                  
CONECT   26   24   37   38                                                  
CONECT   27   10   11   24   35                                             
CONECT   28   10                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   27                                                            
CONECT   36    1   13                                                       
CONECT   37    9   26                                                       
CONECT   38   11   26                                                       
CONECT   39   14   25                                                       
CONECT   40   17   18                                                       
CONECT   41   19   25                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0035023
HETATM    1  C1  UNL     1      11.659   1.046  -3.140  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.291   1.022  -3.422  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.291   0.675  -2.513  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.571   0.314  -1.215  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.518  -0.023  -0.352  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.227  -0.001  -0.769  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.108  -0.352   0.111  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.277  -0.736   1.408  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.195  -1.069   2.233  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.402  -1.411   3.402  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.920  -1.008   1.724  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.804  -1.319   2.475  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.864  -1.711   3.768  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.518  -1.240   1.908  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.405  -0.850   0.605  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.176  -0.754  -0.002  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.063  -1.038   0.546  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.773   0.164   0.628  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.147   0.012   0.497  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.912   1.144   1.098  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.277   1.045   0.959  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.751   1.028  -0.328  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.610  -0.052  -0.559  1.00  0.00           O  
HETATM   24  C17 UNL     1      -7.726   0.272   0.208  1.00  0.00           C  
HETATM   25  C18 UNL     1      -8.006   1.703  -0.157  1.00  0.00           C  
HETATM   26  O8  UNL     1      -8.972   1.809  -1.158  1.00  0.00           O  
HETATM   27  C19 UNL     1      -8.437   2.457   1.091  1.00  0.00           C  
HETATM   28  O9  UNL     1      -9.623   1.916   1.547  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.661   2.246  -0.566  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.729   2.511  -1.949  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.520  -1.327   1.123  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.825  -1.407   1.531  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.132  -2.386   0.111  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.188  -3.664   0.651  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.759  -2.022  -0.378  1.00  0.00           C  
HETATM   36  O13 UNL     1      -1.820  -1.482  -1.647  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.561  -0.539  -0.134  1.00  0.00           C  
HETATM   38  C25 UNL     1       3.820  -0.610   0.400  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.877  -0.304  -0.342  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.976   0.369  -2.088  1.00  0.00           C  
HETATM   41  C27 UNL     1       7.987   0.704  -2.956  1.00  0.00           C  
HETATM   42  H1  UNL     1      12.080   0.037  -3.241  1.00  0.00           H  
HETATM   43  H2  UNL     1      11.893   1.520  -2.160  1.00  0.00           H  
HETATM   44  H3  UNL     1      12.145   1.708  -3.913  1.00  0.00           H  
HETATM   45  H4  UNL     1      10.607   0.289  -0.856  1.00  0.00           H  
HETATM   46  H5  UNL     1       8.810  -0.294   0.645  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.285  -0.783   1.808  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.581  -1.851   4.396  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.677  -1.498   2.555  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.948  -1.490   1.542  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.379  -0.049  -0.580  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.648   1.195   2.182  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.549   2.081   0.610  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.985   1.082  -1.114  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.555  -0.386  -0.133  1.00  0.00           H  
HETATM   56  H15 UNL     1      -7.517   0.141   1.290  1.00  0.00           H  
HETATM   57  H16 UNL     1      -9.835   2.182  -0.807  1.00  0.00           H  
HETATM   58  H17 UNL     1      -7.661   2.417   1.870  1.00  0.00           H  
HETATM   59  H18 UNL     1      -8.602   3.522   0.811  1.00  0.00           H  
HETATM   60  H19 UNL     1      -9.814   2.128   2.497  1.00  0.00           H  
HETATM   61  H20 UNL     1      -6.328   3.126  -0.021  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.631   2.558  -2.300  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.898  -1.451   2.059  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.352  -2.119   1.100  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.871  -2.324  -0.715  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.129  -3.529   1.649  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.125  -2.928  -0.408  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.949  -1.566  -2.133  1.00  0.00           H  
HETATM   69  H28 UNL     1       2.437  -0.232  -1.167  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.962   0.389  -2.426  1.00  0.00           H  
HETATM   71  H30 UNL     1       7.787   0.995  -3.998  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   40
CONECT    7    8    8   39
CONECT    8    9   47
CONECT    9   10   10   11
CONECT   11   12   12   38
CONECT   12   13   14
CONECT   13   48
CONECT   14   15   15   49
CONECT   15   16   37
CONECT   16   17
CONECT   17   18   35   50
CONECT   18   19
CONECT   19   20   31   51
CONECT   20   21   52   53
CONECT   21   22
CONECT   22   23   29   54
CONECT   23   24
CONECT   24   25   55   56
CONECT   25   26   27   29
CONECT   26   57
CONECT   27   28   58   59
CONECT   28   60
CONECT   29   30   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   35   65
CONECT   34   66
CONECT   35   36   67
CONECT   36   68
CONECT   37   38   38   69
CONECT   38   39
CONECT   40   41   41   70
CONECT   41   71
END

HMDB0035023
     RDKit          3D
Acacetin 7-[apiosyl(1->6)-glucoside]
 71 75  0  0  0  0  0  0  0  0999 V2000
   11.6587    1.0461   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    1.0224   -3.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913    0.6754   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.3140   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -0.0228   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -0.0009   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.3521    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771   -0.7361    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -1.0691    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -1.4112    3.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -1.0077    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -1.3195    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.7111    3.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -1.2402    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.8497    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -0.7538   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -1.0382    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    0.1642    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.0121    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    1.1438    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770    1.0453    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    1.0275   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -0.0523   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7259    0.2723    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0055    1.7029   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719    1.8085   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369    2.4569    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6231    1.9163    1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6607    2.2455   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293    2.5107   -1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.3268    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.4066    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -2.3857    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -3.6643    0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -2.0218   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -1.4817   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.5386   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.6097    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.3044   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    0.3688   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870    0.7039   -2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798    0.0373   -3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.5204   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1450    1.7077   -3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068    0.2888   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096   -0.2942    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.7829    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -1.8511    4.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.4982    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.4896    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.0495   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    1.1948    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    2.0808    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.0824   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5552   -0.3860   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174    0.1406    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8353    2.1815   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6613    2.4171    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021    3.5217    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    2.1283    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278    3.1259   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309    2.5584   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -1.4506    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -2.1191    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -2.3243   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -3.5292    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.9280   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.5664   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2323   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    0.3888   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    0.9947   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 15 37  1  0
 37 38  2  0
 38 39  1  0
  6 40  1  0
 40 41  2  0
 41  3  1  0
 39  7  1  0
 38 11  1  0
 35 17  1  0
 29 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  8 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 40 70  1  0
 41 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4'-Methoxy-5,7-dihydroxyflavone	HMDB
5,7-Dihydroxy-4'-methoxyflavone	HMDB
5-Hydroxy-2-(4-methoxyphenyl)-7-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one	HMDB
Acacetin 7-apiosyl (1->6)-glucopyranoside	HMDB
Apigenin 4'-methyl ether 7-apiosyl (1->6)-glucopyranoside	HMDB

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

239106-94-6

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3

InChI Key

FSUVCZVLSOYPAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Tetrahydrofuran
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035023)
Cytoplasm (HMDB: HMDB0035023)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035023)

Source

Exogenous

Food

Food (HMDB: HMDB0035023)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0035023)

Not Available

Nutrient (HMDB: HMDB0035023)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 244 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1088 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-0.69	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.21 m³·mol⁻¹	ChemAxon
Polarizability	56.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.868	30932474
DeepCCS	[M-H]-	214.473	30932474
DeepCCS	[M-2H]-	247.357	30932474
DeepCCS	[M+Na]+	222.781	30932474
AllCCS	[M+H]+	228.2	32859911
AllCCS	[M+H-H2O]+	226.8	32859911
AllCCS	[M+NH4]+	229.5	32859911
AllCCS	[M+Na]+	229.9	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	224.9	32859911
AllCCS	[M+HCOO]-	227.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acacetin 7-[apiosyl(1->6)-glucoside]	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=C2O1	5203.0	Standard polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside]	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=C2O1	4872.0	Standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside]	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=C2O1	5476.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5173.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5206.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5178.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5196.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5182.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5200.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5199.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5059.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5072.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5093.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5074.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5045.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5045.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5056.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5080.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5082.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5097.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5072.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5019.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5088.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5085.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5062.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5046.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5053.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5063.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5093.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5108.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5076.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	4918.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4936.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4936.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4952.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4936.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4956.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4945.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4967.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4952.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4934.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4970.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4944.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4973.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4958.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4992.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4965.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4983.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4976.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4935.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4916.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4951.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4917.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4935.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4938.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4926.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4960.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4993.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4979.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4996.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4947.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4941.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4895.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4887.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4902.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],3TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4887.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4797.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4838.3	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4765.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4756.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4772.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4775.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4793.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4782.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4803.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4828.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4819.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4797.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4860.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4841.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4816.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4857.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4834.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4856.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4846.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4864.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4888.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4876.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4785.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4899.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4799.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4828.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4815.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4834.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4892.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4798.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4817.1	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4812.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4829.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4828.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],4TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4846.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5407.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5444.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5411.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5435.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5430.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5454.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],1TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5448.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5511.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5533.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5529.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5500.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5471.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5493.8	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5483.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5502.0	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5519.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5522.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5518.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OCC(O)(CO[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5480.9	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5531.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5524.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5500.5	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5484.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5512.6	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5492.7	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5517.4	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5534.2	Semi standard non polar	33892256
Acacetin 7-[apiosyl(1->6)-glucoside],2TBDMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OCC(CO)(O[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5510.2	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 - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-5130290000-3f39711da11ac949e279	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (1 TMS) - 70eV, Positive	splash10-00s9-5130119000-91435a984c34eca27f8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS ("Acacetin 7-[apiosyl(1->6)-glucoside],1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Acacetin 7-[apiosyl(1->6)-glucoside] 10V, Positive-QTOF	splash10-000i-0190270000-a60531e90995c375fca9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 20V, Positive-QTOF	splash10-000i-0190100000-e5d69f42b5bc8baa4449	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 40V, Positive-QTOF	splash10-000i-0390000000-331ab474d9dbacb434e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 10V, Negative-QTOF	splash10-003s-0350190000-5703e5c62eb62161416c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 20V, Negative-QTOF	splash10-001i-0690030000-88d427a33f3831ae7912	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 40V, Negative-QTOF	splash10-001i-1390000000-4ca23b5b5d924eb4b05c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 10V, Positive-QTOF	splash10-004i-0000090000-edaeabfab0d11a4ab68b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 20V, Positive-QTOF	splash10-004i-0000090000-89dc8a776c0557093963	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 40V, Positive-QTOF	splash10-000i-0000190000-59d0360622335b644d89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 10V, Negative-QTOF	splash10-004i-0000090000-49ff32ba52f774f797ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 20V, Negative-QTOF	splash10-03di-0000090000-def72937257670dadde5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-[apiosyl(1->6)-glucoside] 40V, Negative-QTOF	splash10-01t9-0020390000-35e0763c69bf7191e4f5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB013628

KNApSAcK ID

C00013626

Chemspider ID

Not Available

KEGG Compound ID

C01470

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977556

PDB ID

Not Available

ChEBI ID

15335

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846961

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 Acacetin 7-[apiosyl(1->6)-glucoside] (HMDB0035023)

MOL for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

3D MOL for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

3D SDF for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

3D-SDF for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

PDB for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

3D PDB for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

SMILES for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

INCHI for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

Structure for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

3D Structure for HMDB0035023 (Acacetin 7-[apiosyl(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra