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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:05:25 UTC

Update Date

2021-09-22 05:05:26 UTC

HMDB ID

HMDB0301684

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside)

Description

Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) can be found in celery leaves and wild celery, which makes chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212102D          

 48 52  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4484    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4004    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  2  0  0  0  0
 42 45  2  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 17  1  1  0  0  0
 32 48  1  0  0  0  0
 28 27  1  1  0  0  0
M  END

HMDB0301684
     RDKit          3D
Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside)
 80 84  0  0  0  0  0  0  0  0999 V2000
   10.4966   -1.3220   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2138   -0.9423    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442   -0.6520    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -0.7185    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -0.4298    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -0.4701   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.8293   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -0.8667   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.1928   -3.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.5343   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.5411   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.8777   -3.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.1878   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    0.1652   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    0.5168    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.5577   -0.2389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1315    1.9186   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    2.0462   -0.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6945    3.4992   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    4.2775    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    5.6533    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    6.1438   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    6.5166    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    7.9109    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    8.4464    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    8.6140    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    1.5321    0.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3961    0.7598   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.7305    1.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7598    1.5663    2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.2312    0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4800   -1.0919   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -2.4275    0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8418   -3.1357   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -4.3181   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -4.4753    0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7926   -5.1685    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -5.0636   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -6.3916   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -3.0342    0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8039   -2.9207    1.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.1584    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.1827   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.1756    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405   -0.0673    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    0.0005    2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -0.2907    2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -0.2233    3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193   -0.7130   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742   -2.3748   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -1.2664   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906   -1.0008   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.0956   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.1478   -4.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.2133   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.2927   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.4630   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    3.6574   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    3.9555   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    6.3829    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153    6.1666    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    8.1282    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    2.4150    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    1.3252   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.1354    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.5686    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.8561    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -2.6156    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -5.2160   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -4.2837   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -5.4861    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -4.4617   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677   -5.0682    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -6.5872   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.6147   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -3.1704    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.4261    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    0.1677    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    0.2833    3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916   -0.4479    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  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  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  1  0
 14 42  1  0
 42 43  2  0
 43 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 44  6  1  0
 43 10  1  0
 31 16  1  0
 40 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  6
 18 57  1  6
 19 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  1
 28 64  1  0
 29 65  1  1
 30 66  1  0
 31 67  1  1
 33 68  1  1
 35 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  6
 41 76  1  0
 42 77  1  0
 45 78  1  0
 46 79  1  0
 48 80  1  0
M  END


  Mrv0541 02241212102D          

 48 52  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4484    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4004    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  2  0  0  0  0
 42 45  2  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 17  1  1  0  0  0
 32 48  1  0  0  0  0
 28 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301684

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
IGMXPYZQDLGVQE-NJCUNIDNSA-N

> <FORMULA>
C30H32O18

> <MOLECULAR_WEIGHT>
680.5643

> <EXACT_MASS>
680.15886422

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
65.55596438666231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.6621954289999993

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.432563695913725

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373045012015902

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

> <JCHEM_POLAR_SURFACE_AREA>
277.65999999999997

> <JCHEM_REFRACTIVITY>
153.68730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301684
     RDKit          3D
Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside)
 80 84  0  0  0  0  0  0  0  0999 V2000
   10.4966   -1.3220   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2138   -0.9423    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442   -0.6520    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -0.7185    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -0.4298    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -0.4701   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.8293   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -0.8667   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.1928   -3.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.5343   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.5411   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.8777   -3.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.1878   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    0.1652   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    0.5168    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.5577   -0.2389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1315    1.9186   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    2.0462   -0.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6945    3.4992   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    4.2775    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    5.6533    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    6.1438   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    6.5166    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    7.9109    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    8.4464    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    8.6140    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    1.5321    0.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3961    0.7598   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.7305    1.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7598    1.5663    2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.2312    0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4800   -1.0919   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -2.4275    0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8418   -3.1357   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -4.3181   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -4.4753    0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7926   -5.1685    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -5.0636   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -6.3916   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -3.0342    0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8039   -2.9207    1.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.1584    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.1827   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.1756    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405   -0.0673    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    0.0005    2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -0.2907    2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -0.2233    3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193   -0.7130   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742   -2.3748   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -1.2664   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906   -1.0008   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.0956   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.1478   -4.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.2133   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.2927   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.4630   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    3.6574   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    3.9555   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    6.3829    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153    6.1666    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    8.1282    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    2.4150    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    1.3252   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.1354    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.5686    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.8561    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -2.6156    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -5.2160   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -4.2837   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -5.4861    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -4.4617   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677   -5.0682    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -6.5872   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.6147   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -3.1704    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.4261    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    0.1677    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    0.2833    3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916   -0.4479    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  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  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  1  0
 14 42  1  0
 42 43  2  0
 43 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 44  6  1  0
 43 10  1  0
 31 16  1  0
 40 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  6
 18 57  1  6
 19 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  1
 28 64  1  0
 29 65  1  1
 30 66  1  0
 31 67  1  1
 33 68  1  1
 35 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  6
 41 76  1  0
 42 77  1  0
 45 78  1  0
 46 79  1  0
 48 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.917   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.917   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.250   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.583   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.249   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.249   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.583  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.916  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.916  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.582  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.582  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.248  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.248  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.582   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.915   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.581  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.247   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.247   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.581   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.581   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.915   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.247   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.247   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.086   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.420   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.086   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.420   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.754   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.915   3.842   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.421   4.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.191   2.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.437   3.733   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.222   1.684   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.161   1.684   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.481   0.177   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.581  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.915  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.915  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.915   6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.145   7.494   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.915   8.827   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.145  10.161   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.915  11.495   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.605   7.494   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.605  10.161   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.583   3.850   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.249   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.844   3.107   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   19   26   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   39                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   29   34   27                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31   48                                                       
CONECT   33   31                                                            
CONECT   34   31   28   35                                                  
CONECT   35   34                                                            
CONECT   36   16   37                                                       
CONECT   37   36   12   38                                                  
CONECT   38   37                                                            
CONECT   39   21   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42                                                            
CONECT   44   40                                                            
CONECT   45   42                                                            
CONECT   46    4   47                                                       
CONECT   47   46                                                            
CONECT   48   32                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0301684
HETATM    1  C1  UNL     1      10.497  -1.322  -0.680  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.214  -0.942   0.645  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.944  -0.652   1.084  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.841  -0.718   0.222  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.572  -0.430   0.653  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.375  -0.470  -0.164  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.454  -0.829  -1.486  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.293  -0.867  -2.277  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.363  -1.193  -3.478  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.095  -0.534  -1.682  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.898  -0.541  -2.380  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.858  -0.878  -3.682  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.720  -0.188  -1.696  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.672   0.165  -0.381  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.454   0.517   0.325  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.722   0.558  -0.239  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.131   1.919  -0.155  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.427   2.046  -0.657  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.695   3.499  -0.893  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.612   4.278   0.292  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.829   5.653   0.217  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.081   6.144  -0.907  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.763   6.517   1.447  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.049   7.911   1.051  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.394   8.446   0.136  1.00  0.00           O  
HETATM   26  O9  UNL     1      -5.049   8.614   1.701  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.408   1.532   0.392  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.396   0.760  -0.165  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.545   0.730   1.380  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.760   1.566   2.145  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.748  -0.231   0.549  1.00  0.00           C  
HETATM   32  O12 UNL     1      -3.480  -1.092  -0.210  1.00  0.00           O  
HETATM   33  C21 UNL     1      -3.272  -2.427   0.054  1.00  0.00           C  
HETATM   34  O13 UNL     1      -2.842  -3.136  -1.062  1.00  0.00           O  
HETATM   35  C22 UNL     1      -3.510  -4.318  -1.141  1.00  0.00           C  
HETATM   36  C23 UNL     1      -4.380  -4.475   0.069  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.793  -5.169   1.097  1.00  0.00           O  
HETATM   38  C24 UNL     1      -5.724  -5.064  -0.292  1.00  0.00           C  
HETATM   39  O15 UNL     1      -5.627  -6.392  -0.695  1.00  0.00           O  
HETATM   40  C25 UNL     1      -4.588  -3.034   0.485  1.00  0.00           C  
HETATM   41  O16 UNL     1      -4.804  -2.921   1.853  1.00  0.00           O  
HETATM   42  C26 UNL     1       1.906   0.158   0.286  1.00  0.00           C  
HETATM   43  C27 UNL     1       3.077  -0.183  -0.354  1.00  0.00           C  
HETATM   44  O17 UNL     1       4.217  -0.176   0.310  1.00  0.00           O  
HETATM   45  C28 UNL     1       6.440  -0.067   1.993  1.00  0.00           C  
HETATM   46  C29 UNL     1       7.521   0.000   2.848  1.00  0.00           C  
HETATM   47  C30 UNL     1       8.795  -0.291   2.410  1.00  0.00           C  
HETATM   48  O18 UNL     1       9.885  -0.223   3.273  1.00  0.00           O  
HETATM   49  H1  UNL     1       9.919  -0.713  -1.402  1.00  0.00           H  
HETATM   50  H2  UNL     1      10.174  -2.375  -0.805  1.00  0.00           H  
HETATM   51  H3  UNL     1      11.596  -1.266  -0.879  1.00  0.00           H  
HETATM   52  H4  UNL     1       7.991  -1.001  -0.803  1.00  0.00           H  
HETATM   53  H5  UNL     1       6.381  -1.096  -1.975  1.00  0.00           H  
HETATM   54  H6  UNL     1       2.401  -1.148  -4.404  1.00  0.00           H  
HETATM   55  H7  UNL     1      -0.168  -0.213  -2.291  1.00  0.00           H  
HETATM   56  H8  UNL     1      -1.733   0.293  -1.297  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.601   1.463  -1.566  1.00  0.00           H  
HETATM   58  H10 UNL     1      -4.719   3.657  -1.323  1.00  0.00           H  
HETATM   59  H11 UNL     1      -3.006   3.955  -1.631  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.766   6.383   1.884  1.00  0.00           H  
HETATM   61  H13 UNL     1      -4.515   6.167   2.193  1.00  0.00           H  
HETATM   62  H14 UNL     1      -5.963   8.128   1.738  1.00  0.00           H  
HETATM   63  H15 UNL     1      -4.789   2.415   0.959  1.00  0.00           H  
HETATM   64  H16 UNL     1      -6.233   1.325  -0.203  1.00  0.00           H  
HETATM   65  H17 UNL     1      -4.280   0.135   1.985  1.00  0.00           H  
HETATM   66  H18 UNL     1      -3.125   1.569   3.062  1.00  0.00           H  
HETATM   67  H19 UNL     1      -2.133  -0.856   1.262  1.00  0.00           H  
HETATM   68  H20 UNL     1      -2.534  -2.616   0.855  1.00  0.00           H  
HETATM   69  H21 UNL     1      -2.875  -5.216  -1.252  1.00  0.00           H  
HETATM   70  H22 UNL     1      -4.161  -4.284  -2.047  1.00  0.00           H  
HETATM   71  H23 UNL     1      -2.903  -5.486   0.759  1.00  0.00           H  
HETATM   72  H24 UNL     1      -6.258  -4.462  -1.049  1.00  0.00           H  
HETATM   73  H25 UNL     1      -6.368  -5.068   0.621  1.00  0.00           H  
HETATM   74  H26 UNL     1      -6.154  -6.587  -1.484  1.00  0.00           H  
HETATM   75  H27 UNL     1      -5.380  -2.615  -0.138  1.00  0.00           H  
HETATM   76  H28 UNL     1      -3.948  -3.170   2.292  1.00  0.00           H  
HETATM   77  H29 UNL     1       1.939   0.426   1.321  1.00  0.00           H  
HETATM   78  H30 UNL     1       5.451   0.168   2.369  1.00  0.00           H  
HETATM   79  H31 UNL     1       7.414   0.283   3.887  1.00  0.00           H  
HETATM   80  H32 UNL     1      10.792  -0.448   2.901  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   52
CONECT    5    6   45   45
CONECT    6    7    7   44
CONECT    7    8   53
CONECT    8    9    9   10
CONECT   10   11   11   43
CONECT   11   12   13
CONECT   12   54
CONECT   13   14   14   55
CONECT   14   15   42
CONECT   15   16
CONECT   16   17   31   56
CONECT   17   18
CONECT   18   19   27   57
CONECT   19   20   58   59
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   60   61
CONECT   24   25   25   26
CONECT   26   62
CONECT   27   28   29   63
CONECT   28   64
CONECT   29   30   31   65
CONECT   30   66
CONECT   31   32   67
CONECT   32   33
CONECT   33   34   40   68
CONECT   34   35
CONECT   35   36   69   70
CONECT   36   37   38   40
CONECT   37   71
CONECT   38   39   72   73
CONECT   39   74
CONECT   40   41   75
CONECT   41   76
CONECT   42   43   43   77
CONECT   43   44
CONECT   45   46   78
CONECT   46   47   47   79
CONECT   47   48
CONECT   48   80
END

HMDB0301684
     RDKit          3D
Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside)
 80 84  0  0  0  0  0  0  0  0999 V2000
   10.4966   -1.3220   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2138   -0.9423    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442   -0.6520    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -0.7185    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -0.4298    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -0.4701   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.8293   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -0.8667   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.1928   -3.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.5343   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.5411   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.8777   -3.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.1878   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    0.1652   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    0.5168    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.5577   -0.2389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1315    1.9186   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    2.0462   -0.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6945    3.4992   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    4.2775    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    5.6533    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    6.1438   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    6.5166    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    7.9109    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    8.4464    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    8.6140    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    1.5321    0.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3961    0.7598   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.7305    1.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7598    1.5663    2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.2312    0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4800   -1.0919   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -2.4275    0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8418   -3.1357   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -4.3181   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -4.4753    0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7926   -5.1685    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -5.0636   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -6.3916   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -3.0342    0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8039   -2.9207    1.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.1584    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.1827   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.1756    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405   -0.0673    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    0.0005    2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -0.2907    2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -0.2233    3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193   -0.7130   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742   -2.3748   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -1.2664   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906   -1.0008   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.0956   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.1478   -4.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.2133   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.2927   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.4630   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    3.6574   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    3.9555   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    6.3829    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153    6.1666    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    8.1282    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    2.4150    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    1.3252   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.1354    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.5686    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.8561    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -2.6156    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -5.2160   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -4.2837   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -5.4861    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -4.4617   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677   -5.0682    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -6.5872   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.6147   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -3.1704    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.4261    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    0.1677    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    0.2833    3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916   -0.4479    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 48 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoate	Generator

Chemical Formula

C₃₀H₃₂O₁₈

Average Molecular Weight

680.5643

Monoisotopic Molecular Weight

680.15886422

IUPAC Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

Traditional Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1

InChI Key

IGMXPYZQDLGVQE-NJCUNIDNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Beta-hydroxy acid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Celery leaves (FooDB: FOOD00249)

Spice

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	0.67	ALOGPS
logP	-0.66	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	277.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	153.69 m³·mol⁻¹	ChemAxon
Polarizability	65.56 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
AllCCS	[M+H]+	241.619	32859911
AllCCS	[M+H-H2O]+	240.809	32859911
AllCCS	[M+Na]+	242.525	32859911
AllCCS	[M+NH4]+	242.329	32859911
AllCCS	[M-H]-	240.691	32859911
AllCCS	[M+Na-2H]-	243.653	32859911
AllCCS	[M+HCOO]-	247.026	32859911
DeepCCS	[M+H]+	226.163	30932474
DeepCCS	[M-H]-	224.44	30932474
DeepCCS	[M-2H]-	258.472	30932474
DeepCCS	[M+Na]+	232.431	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Positive-QTOF	splash10-0ue9-1106196000-b244a162221a7d45d421	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Positive-QTOF	splash10-0udi-1129251000-b3f6358d8edc8b7b4ef6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Positive-QTOF	splash10-0udr-4379110000-229ebab242d66402a1f2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Negative-QTOF	splash10-0f92-6941048000-2f416387b5d2cce48889	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Negative-QTOF	splash10-0f7k-4950121000-7bea31e8a7d6b7553957	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Negative-QTOF	splash10-0f8a-4970000000-2f9c86b63f42b5c045b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Positive-QTOF	splash10-001i-0000009000-f7866fbb3d6715c8e945	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Positive-QTOF	splash10-001i-0000009000-f7866fbb3d6715c8e945	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Positive-QTOF	splash10-001i-0410097000-e398c620876334b701d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Negative-QTOF	splash10-004i-0000009000-bbf34772716b2ac166e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Negative-QTOF	splash10-004i-0000009000-63608ca3692774bf5c18	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Negative-QTOF	splash10-000i-0920255000-95901b72520730490054	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB000150

KNApSAcK ID

Not Available

Chemspider ID

59696161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) (HMDB0301684)

MOL for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

3D MOL for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

3D SDF for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

3D-SDF for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

PDB for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

3D PDB for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

SMILES for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

INCHI for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

Structure for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

3D Structure for HMDB0301684 (Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra