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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:57:11 UTC

Update Date

2021-09-23 03:57:11 UTC

HMDB ID

HMDB0301954

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside

Description

Luteolin 7-o-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 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. Thus, luteolin 7-o-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside is considered to be a flavonoid lipid molecule. Luteolin 7-o-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Luteolin 7-o-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside can be found in a number of food items such as yellow bell pepper, green bell pepper, italian sweet red pepper, and red bell pepper, which makes luteolin 7-o-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1533007131513222D          

 70 75  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -2.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  2  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 10  1  0  0  0  0
 35 11  1  0  0  0  0
 35 31  1  0  0  0  0
 36  8  1  0  0  0  0
 37 10  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  2  0  0  0  0
 42 22  2  0  0  0  0
 43 22  1  0  0  0  0
 44 23  2  0  0  0  0
 25 45  1  1  0  0  0
 26 46  1  1  0  0  0
 47 27  1  0  0  0  0
 28 48  1  1  0  0  0
 31 49  1  6  0  0  0
 50 35  1  0  0  0  0
 51  9  1  0  0  0  0
 51 23  1  0  0  0  0
 52 11  1  0  0  0  0
 52 34  1  0  0  0  0
 53 13  1  0  0  0  0
 33 53  1  1  0  0  0
 54 18  1  0  0  0  0
 54 19  1  0  0  0  0
 55 20  1  0  0  0  0
 55 32  1  0  0  0  0
 56 21  1  0  0  0  0
 56 33  1  0  0  0  0
 29 57  1  1  0  0  0
 32 57  1  6  0  0  0
 58 30  1  0  0  0  0
 34 58  1  6  0  0  0
 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 25 61  1  6  0  0  0
 26 62  1  1  0  0  0
 63 27  1  0  0  0  0
 28 64  1  6  0  0  0
 29 65  1  1  0  0  0
 66 30  1  0  0  0  0
 31 67  1  1  0  0  0
 32 68  1  1  0  0  0
 33 69  1  6  0  0  0
 34 70  1  1  0  0  0
M  END

HMDB0301954
     RDKit          3D
Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside
 98103  0  0  0  0  0  0  0  0999 V2000
   -0.5345   -1.4548   -3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -1.4534   -5.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.9851   -6.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8657   -5.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.3516   -4.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.1891   -4.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4728   -3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.0300   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.2085   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    0.4535   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    0.1622    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0580    0.3386    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.5985    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.8929    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -2.7790    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -4.0866    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -2.3572    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -3.1993    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3678    1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -2.7029    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -1.4096    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -0.8637   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    0.4450   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4561    0.9590   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    0.1704   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362    0.7177   -1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -1.1350   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -1.9155   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2051   -1.6186   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.6595   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -1.0637    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -0.2216    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    1.1510    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.3408    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.4461    1.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5036    4.3434    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    5.6104    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    5.5640    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    6.4576    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    5.8934   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    5.7878   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    4.1393    0.3219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3226    3.6253   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.6602    1.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8786    1.7439    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.1931    0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8586   -0.9100    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.7184    0.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6102   -0.8062    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130   -2.0744    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -2.8713    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -4.1651    3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467   -2.8201    2.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0278   -2.4594    2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461   -2.5472    0.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0270   -3.8011   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8786   -1.7184    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167   -1.0161   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -2.7132   -5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -1.6338   -5.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0201   -6.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.5988   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    1.0990   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.3060   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.8468    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -2.2278    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.3774    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -3.3882    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    1.0191   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5486    1.9982   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650    0.1383   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -2.8724    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573   -2.6534    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.7959   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.2334    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    3.1513    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    6.2921    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    5.8867    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    7.2946    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    5.2628   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    6.9363   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    6.5802   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    4.1320    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55 95  1  1
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 58 98  1  0
M  END

  Mrv1533007131513222D          

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 59 20  1  0  0  0  0
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 34 70  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301954

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)OC([H])(COC(=O)CC(O)=O)[C@@]([H])(O[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C3([H])O)[C@]2([H])O)OCC(O)(CO)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20?,21?,25-,26+,27?,28+,29-,30?,31-,32+,33-,34+,35?/m1/s1

> <INCHI_KEY>
UAGBVLJNVRPERW-GGBSEEMMSA-N

> <FORMULA>
C35H40O23

> <MOLECULAR_WEIGHT>
828.682

> <EXACT_MASS>
828.196037548

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.91080818764853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-2.5789251306666663

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.296817037237244

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2956392756503115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6927225410344464

> <JCHEM_POLAR_SURFACE_AREA>
367.8100000000001

> <JCHEM_REFRACTIVITY>
181.61830000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301954
     RDKit          3D
Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside
 98103  0  0  0  0  0  0  0  0999 V2000
   -0.5345   -1.4548   -3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0270   -1.9851   -6.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8657   -5.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.3516   -4.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.1891   -4.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4728   -3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.0300   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.2085   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    0.4535   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    0.1622    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0580    0.3386    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.5985    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.8929    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -2.7790    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -4.0866    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2676   -3.1993    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3678    1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7363   -1.4096    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -0.8637   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    0.4450   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4561    0.9590   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    0.1704   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362    0.7177   -1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -1.1350   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -1.9155   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2051   -1.6186   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.6595   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3551   -0.2216    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    1.1510    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.3408    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.4461    1.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5036    4.3434    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    5.6104    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    5.5640    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7472    5.8934   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3226    3.6253   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.6602    1.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8786    1.7439    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.1931    0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8586   -0.9100    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.7184    0.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6102   -0.8062    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130   -2.0744    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -2.8713    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -4.1651    3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467   -2.8201    2.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0278   -2.4594    2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461   -2.5472    0.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0270   -3.8011   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8786   -1.7184    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167   -1.0161   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -2.7132   -5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -1.6338   -5.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0201   -6.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.5988   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    1.0990   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.3060   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.8468    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -2.2278    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.3774    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -3.3882    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    1.0191   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5486    1.9982   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650    0.1383   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -2.8724    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573   -2.6534    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.7959   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.2334    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    3.1513    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    6.2921    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    5.8867    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    7.2946    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    5.2628   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    6.9363   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    6.5802   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    4.1320    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    3.2673   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.2081    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    1.3780    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    1.0682    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225    0.3013    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -1.9676    3.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.3858    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -3.0655    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971   -4.0180    4.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -3.9178    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8389   -1.8408    3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710   -2.1032    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504   -4.1524   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109   -2.3496   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -0.0385   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 58 98  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.351  -4.503   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.335  -4.932   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.074  -2.454   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.190  -6.035   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.844  -1.120   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.135  -2.454   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.828  -4.612   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.336   0.770   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.606  -2.293   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.376  -3.919   0.000  0.00  0.00           H+0
CONECT    1    2   12                                                       
CONECT    2    1   14                                                       
CONECT    3   12   15                                                       
CONECT    4   13   16                                                       
CONECT    5   13   19                                                       
CONECT    6   17   18                                                       
CONECT    7   22   23                                                       
CONECT    8   20   36                                                       
CONECT    9   21   51                                                       
CONECT   10   35   37                                                       
CONECT   11   35   52                                                       
CONECT   12    1    3   18                                                  
CONECT   13    4    5   53                                                  
CONECT   14    2   15   38                                                  
CONECT   15    3   14   39                                                  
CONECT   16    4   24   40                                                  
CONECT   17    6   24   41                                                  
CONECT   18    6   12   54                                                  
CONECT   19    5   24   54                                                  
CONECT   20    8   25   55   59                                             
CONECT   21    9   29   56   60                                             
CONECT   22    7   42   43                                                  
CONECT   23    7   44   51                                                  
CONECT   24   16   17   19                                                  
CONECT   25   20   26   45   61                                             
CONECT   26   25   27   46   62                                             
CONECT   27   26   32   47   63                                             
CONECT   28   29   30   48   64                                             
CONECT   29   21   28   57   65                                             
CONECT   30   28   33   58   66                                             
CONECT   31   34   35   49   67                                             
CONECT   32   27   55   57   68                                             
CONECT   33   30   53   56   69                                             
CONECT   34   31   52   58   70                                             
CONECT   35   10   11   31   50                                             
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   31                                                            
CONECT   50   35                                                            
CONECT   51    9   23                                                       
CONECT   52   11   34                                                       
CONECT   53   13   33                                                       
CONECT   54   18   19                                                       
CONECT   55   20   32                                                       
CONECT   56   21   33                                                       
CONECT   57   29   32                                                       
CONECT   58   30   34                                                       
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

COMPND    HMDB0301954
HETATM    1  O1  UNL     1      -0.534  -1.455  -3.862  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.855  -1.453  -5.072  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.027  -1.985  -6.038  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.152  -0.866  -5.464  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.892  -0.352  -4.280  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.013   0.189  -4.415  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.340  -0.473  -3.026  1.00  0.00           O  
HETATM    8  C4  UNL     1      -3.072   0.030  -1.899  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.261  -0.208  -0.627  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.054   0.454  -0.787  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.298   0.162   0.375  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.058   0.339   0.175  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.048  -0.599   0.359  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.836  -1.893   0.777  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.890  -2.779   0.939  1.00  0.00           C  
HETATM   16  O7  UNL     1       2.697  -4.087   1.360  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.188  -2.357   0.674  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.268  -3.199   0.819  1.00  0.00           C  
HETATM   19  O8  UNL     1       5.072  -4.368   1.197  1.00  0.00           O  
HETATM   20  C12 UNL     1       6.549  -2.703   0.534  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.736  -1.410   0.118  1.00  0.00           C  
HETATM   22  C14 UNL     1       8.071  -0.864  -0.188  1.00  0.00           C  
HETATM   23  C15 UNL     1       8.210   0.445  -0.610  1.00  0.00           C  
HETATM   24  C16 UNL     1       9.456   0.959  -0.891  1.00  0.00           C  
HETATM   25  C17 UNL     1      10.583   0.170  -0.753  1.00  0.00           C  
HETATM   26  O9  UNL     1      11.836   0.718  -1.044  1.00  0.00           O  
HETATM   27  C18 UNL     1      10.478  -1.135  -0.335  1.00  0.00           C  
HETATM   28  O10 UNL     1      11.618  -1.915  -0.201  1.00  0.00           O  
HETATM   29  C19 UNL     1       9.205  -1.619  -0.061  1.00  0.00           C  
HETATM   30  O11 UNL     1       5.667  -0.659  -0.000  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.437  -1.064   0.252  1.00  0.00           C  
HETATM   32  C21 UNL     1       3.355  -0.222   0.107  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.882   1.151   1.392  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.083   2.341   0.702  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.479   3.446   1.292  1.00  0.00           C  
HETATM   36  O13 UNL     1      -1.504   4.343   1.571  1.00  0.00           O  
HETATM   37  C24 UNL     1      -0.994   5.610   1.452  1.00  0.00           C  
HETATM   38  C25 UNL     1      -0.038   5.564   0.279  1.00  0.00           C  
HETATM   39  O14 UNL     1       1.013   6.458   0.443  1.00  0.00           O  
HETATM   40  C26 UNL     1      -0.747   5.893  -1.020  1.00  0.00           C  
HETATM   41  O15 UNL     1       0.110   5.788  -2.104  1.00  0.00           O  
HETATM   42  C27 UNL     1       0.420   4.139   0.322  1.00  0.00           C  
HETATM   43  O16 UNL     1       0.323   3.625  -0.971  1.00  0.00           O  
HETATM   44  C28 UNL     1      -2.274   0.660   1.757  1.00  0.00           C  
HETATM   45  O17 UNL     1      -2.879   1.744   2.398  1.00  0.00           O  
HETATM   46  C29 UNL     1      -3.075   0.193   0.555  1.00  0.00           C  
HETATM   47  O18 UNL     1      -3.859  -0.910   0.888  1.00  0.00           O  
HETATM   48  C30 UNL     1      -5.214  -0.718   0.879  1.00  0.00           C  
HETATM   49  O19 UNL     1      -5.610  -0.806   2.221  1.00  0.00           O  
HETATM   50  C31 UNL     1      -5.713  -2.074   2.693  1.00  0.00           C  
HETATM   51  C32 UNL     1      -4.423  -2.871   2.699  1.00  0.00           C  
HETATM   52  O20 UNL     1      -4.659  -4.165   3.223  1.00  0.00           O  
HETATM   53  C33 UNL     1      -6.847  -2.820   2.084  1.00  0.00           C  
HETATM   54  O21 UNL     1      -8.028  -2.459   2.770  1.00  0.00           O  
HETATM   55  C34 UNL     1      -6.946  -2.547   0.632  1.00  0.00           C  
HETATM   56  O22 UNL     1      -7.027  -3.801  -0.025  1.00  0.00           O  
HETATM   57  C35 UNL     1      -5.879  -1.718   0.012  1.00  0.00           C  
HETATM   58  O23 UNL     1      -6.517  -1.016  -1.045  1.00  0.00           O  
HETATM   59  H1  UNL     1       0.648  -2.713  -5.761  1.00  0.00           H  
HETATM   60  H2  UNL     1      -2.790  -1.634  -5.940  1.00  0.00           H  
HETATM   61  H3  UNL     1      -2.017  -0.020  -6.182  1.00  0.00           H  
HETATM   62  H4  UNL     1      -3.972  -0.599  -1.845  1.00  0.00           H  
HETATM   63  H5  UNL     1      -3.307   1.099  -1.983  1.00  0.00           H  
HETATM   64  H6  UNL     1      -2.025  -1.306  -0.584  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.586  -0.847   0.760  1.00  0.00           H  
HETATM   66  H8  UNL     1       0.847  -2.228   0.983  1.00  0.00           H  
HETATM   67  H9  UNL     1       1.748  -4.377   1.548  1.00  0.00           H  
HETATM   68  H10 UNL     1       7.377  -3.388   0.657  1.00  0.00           H  
HETATM   69  H11 UNL     1       7.290   1.019  -0.701  1.00  0.00           H  
HETATM   70  H12 UNL     1       9.549   1.998  -1.225  1.00  0.00           H  
HETATM   71  H13 UNL     1      12.665   0.138  -0.942  1.00  0.00           H  
HETATM   72  H14 UNL     1      11.485  -2.872   0.110  1.00  0.00           H  
HETATM   73  H15 UNL     1       9.157  -2.653   0.267  1.00  0.00           H  
HETATM   74  H16 UNL     1       3.562   0.796  -0.226  1.00  0.00           H  
HETATM   75  H17 UNL     1      -0.286   1.233   2.294  1.00  0.00           H  
HETATM   76  H18 UNL     1       0.070   3.151   2.220  1.00  0.00           H  
HETATM   77  H19 UNL     1      -1.828   6.292   1.189  1.00  0.00           H  
HETATM   78  H20 UNL     1      -0.459   5.887   2.359  1.00  0.00           H  
HETATM   79  H21 UNL     1       0.634   7.295   0.814  1.00  0.00           H  
HETATM   80  H22 UNL     1      -1.642   5.263  -1.176  1.00  0.00           H  
HETATM   81  H23 UNL     1      -1.082   6.936  -0.964  1.00  0.00           H  
HETATM   82  H24 UNL     1       0.137   6.580  -2.670  1.00  0.00           H  
HETATM   83  H25 UNL     1       1.492   4.132   0.596  1.00  0.00           H  
HETATM   84  H26 UNL     1      -0.591   3.267  -1.170  1.00  0.00           H  
HETATM   85  H27 UNL     1      -2.141  -0.208   2.447  1.00  0.00           H  
HETATM   86  H28 UNL     1      -3.278   1.378   3.249  1.00  0.00           H  
HETATM   87  H29 UNL     1      -3.696   1.068   0.279  1.00  0.00           H  
HETATM   88  H30 UNL     1      -5.523   0.301   0.577  1.00  0.00           H  
HETATM   89  H31 UNL     1      -5.972  -1.968   3.793  1.00  0.00           H  
HETATM   90  H32 UNL     1      -3.659  -2.386   3.333  1.00  0.00           H  
HETATM   91  H33 UNL     1      -4.090  -3.065   1.660  1.00  0.00           H  
HETATM   92  H34 UNL     1      -4.697  -4.018   4.221  1.00  0.00           H  
HETATM   93  H35 UNL     1      -6.660  -3.918   2.298  1.00  0.00           H  
HETATM   94  H36 UNL     1      -7.839  -1.841   3.493  1.00  0.00           H  
HETATM   95  H37 UNL     1      -7.971  -2.103   0.443  1.00  0.00           H  
HETATM   96  H38 UNL     1      -7.950  -4.152  -0.005  1.00  0.00           H  
HETATM   97  H39 UNL     1      -5.111  -2.350  -0.530  1.00  0.00           H  
HETATM   98  H40 UNL     1      -6.439  -0.039  -0.923  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   59
CONECT    4    5   60   61
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   62   63
CONECT    9   10   46   64
CONECT   10   11
CONECT   11   12   33   65
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15   66
CONECT   15   16   17   17
CONECT   16   67
CONECT   17   18   31
CONECT   18   19   19   20
CONECT   20   21   21   68
CONECT   21   22   30
CONECT   22   23   23   29
CONECT   23   24   69
CONECT   24   25   25   70
CONECT   25   26   27
CONECT   26   71
CONECT   27   28   29   29
CONECT   28   72
CONECT   29   73
CONECT   30   31
CONECT   31   32   32
CONECT   32   74
CONECT   33   34   44   75
CONECT   34   35
CONECT   35   36   42   76
CONECT   36   37
CONECT   37   38   77   78
CONECT   38   39   40   42
CONECT   39   79
CONECT   40   41   80   81
CONECT   41   82
CONECT   42   43   83
CONECT   43   84
CONECT   44   45   46   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   48
CONECT   48   49   57   88
CONECT   49   50
CONECT   50   51   53   89
CONECT   51   52   90   91
CONECT   52   92
CONECT   53   54   55   93
CONECT   54   94
CONECT   55   56   57   95
CONECT   56   96
CONECT   57   58   97
CONECT   58   98
END

HMDB0301954
     RDKit          3D
Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside
 98103  0  0  0  0  0  0  0  0999 V2000
   -0.5345   -1.4548   -3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -1.4534   -5.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.9851   -6.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8657   -5.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.3516   -4.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.1891   -4.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4728   -3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.0300   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.2085   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    0.4535   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    0.1622    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0580    0.3386    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.5985    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.8929    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -2.7790    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -4.0866    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -2.3572    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -3.1993    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -4.3678    1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -2.7029    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -1.4096    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -0.8637   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    0.4450   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4561    0.9590   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    0.1704   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362    0.7177   -1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -1.1350   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -1.9155   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2051   -1.6186   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.6595   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -1.0637    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -0.2216    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    1.1510    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.3408    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.4461    1.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5036    4.3434    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    5.6104    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    5.5640    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    6.4576    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    5.8934   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    5.7878   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    4.1393    0.3219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3226    3.6253   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.6602    1.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8786    1.7439    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.1931    0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8586   -0.9100    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.7184    0.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6102   -0.8062    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130   -2.0744    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -2.8713    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -4.1651    3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467   -2.8201    2.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0278   -2.4594    2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461   -2.5472    0.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0270   -3.8011   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8786   -1.7184    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167   -1.0161   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -2.7132   -5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -1.6338   -5.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0201   -6.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.5988   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    1.0990   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.3060   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.8468    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -2.2278    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.3774    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -3.3882    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    1.0191   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5486    1.9982   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650    0.1383   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -2.8724    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573   -2.6534    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.7959   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.2334    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    3.1513    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    6.2921    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    5.8867    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    7.2946    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    5.2628   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    6.9363   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    6.5802   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    4.1320    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    3.2673   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.2081    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    1.3780    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    1.0682    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225    0.3013    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -1.9676    3.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.3858    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -3.0655    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971   -4.0180    4.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -3.9178    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8389   -1.8408    3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710   -2.1032    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504   -4.1524   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109   -2.3496   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -0.0385   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₅H₄₀O₂₃

Average Molecular Weight

828.682

Monoisotopic Molecular Weight

828.196037548

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)OC([H])(COC(=O)CC(O)=O)[C@@]([H])(O[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C3([H])O)[C@]2([H])O)OCC(O)(CO)[C@]1([H])O

InChI Identifier

InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20?,21?,25-,26+,27?,28+,29-,30?,31-,32+,33-,34+,35?/m1/s1

InChI Key

UAGBVLJNVRPERW-GGBSEEMMSA-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

Oligosaccharide
Flavonoid-7-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Primary alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110705 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301954)

Food

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

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	-0.14	ALOGPS
logP	-2.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	367.81 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.62 m³·mol⁻¹	ChemAxon
Polarizability	77.91 Å³	ChemAxon
Number of Rings	6	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]+	259.882	32859911
AllCCS	[M+H-H2O]+	259.925	32859911
AllCCS	[M+Na]+	259.76	32859911
AllCCS	[M+NH4]+	259.794	32859911
AllCCS	[M-H]-	261.466	32859911
AllCCS	[M+Na-2H]-	265.686	32859911
AllCCS	[M+HCOO]-	270.391	32859911
DeepCCS	[M+H]+	259.399	30932474
DeepCCS	[M-H]-	257.745	30932474
DeepCCS	[M-2H]-	291.779	30932474
DeepCCS	[M+Na]+	265.597	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 - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 10V, Positive-QTOF	splash10-01p9-1270029240-5e6b1418d73d4e8b4cfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 20V, Positive-QTOF	splash10-000i-1190044000-74443916b5e53daa0d15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 40V, Positive-QTOF	splash10-00li-3490081000-3d7cabe0ec2c60fc9248	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 10V, Negative-QTOF	splash10-0kd1-4940004340-d1d8b62cc6a4dd1b12ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 20V, Negative-QTOF	splash10-0ka9-3940012010-a92212e5c16ce7905d30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 40V, Negative-QTOF	splash10-001a-3940000000-6e3455595deb56f160a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 10V, Positive-QTOF	splash10-004i-0000000090-c7b7c9108cac3f287e52	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 20V, Positive-QTOF	splash10-004i-0000000090-c7b7c9108cac3f287e52	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 40V, Positive-QTOF	splash10-002b-0410009160-cfbe5bb351af70bdf016	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 10V, Negative-QTOF	splash10-004i-0000000090-ff3595301b3198a6ebd2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 20V, Negative-QTOF	splash10-004i-0000000090-5918bc749c4d442e314d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside 40V, Negative-QTOF	splash10-004i-0920007130-4d0e33f3e4fc7d486ada	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

FDB001668

KNApSAcK ID

Not Available

Chemspider ID

24843735

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 Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside (HMDB0301954)

MOL for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

3D MOL for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

3D SDF for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

3D-SDF for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

PDB for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

3D PDB for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

SMILES for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

INCHI for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

Structure for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

3D Structure for HMDB0301954 (Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra