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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:42:21 UTC

Update Date

2021-09-23 23:42:21 UTC

HMDB ID

HMDB0303154

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside

Description

3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 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. Based on a literature review very few articles have been published on 3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid.

Structure

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

  Mrv0541 02241220372D          

 49 53  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    2.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9578    1.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8828    0.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1338    0.4275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4598    0.9033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5349    1.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7107    0.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568    0.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069    1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3809    1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6573    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4809    2.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8518    1.3231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3991    0.6335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5754    0.6807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2045    1.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1227   -0.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7700   -0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6755    1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5875    0.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4410    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6646    1.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5181    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7418    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0709    2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1480    3.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 18  1  0  0  0  0
 15 20  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 24 29  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 30 31  1  0  0  0  0
 37 31  1  1  0  0  0
 32 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  1  0  0  0
 34 35  1  0  0  0  0
 34 40  1  6  0  0  0
 35 36  1  0  0  0  0
 35 39  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 41 47  1  0  0  0  0
 26 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  2  0  0  0  0
 46 49  2  0  0  0  0
M  END

HMDB0303154
     RDKit          3D
Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.3135    0.4563   -3.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    1.0478   -3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3757    2.2185   -4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6552    0.4906   -3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5868    0.3364   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5745   -0.1375   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    0.7093   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.5725    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485    1.0254    1.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0863    0.1996    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.2419    1.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9448   -0.4572    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.5627    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -2.4376    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4196   -1.6866    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.1257    1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7333   -1.2305    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.4884    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.7170   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -2.9440   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -4.2124   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -1.8738   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   -1.9936   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -3.0925   -2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -0.8526   -1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615    0.3863   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    1.5805   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.5689   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231    2.7276   -2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    3.9395   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407    5.0909   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    3.9423   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    5.1671   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490    2.8061   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.4511   -0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -0.5990   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -0.4497   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -2.2520    2.4941 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5851   -2.6875    3.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -3.2761    2.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6028   -2.8868    3.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -3.6416    1.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7397   -4.7061    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.6739    1.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9911    2.0147    2.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    2.6252    0.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9163    2.4821   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920    2.4673    0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3176    3.3872    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    3.0346   -3.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5315    1.0957   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287   -0.5209   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5881   -0.4695    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989    1.2281    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    0.9838    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -0.2532    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.1166    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.1389    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -2.8164   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -3.1289    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -3.6001   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -4.5480   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032   -0.9886   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.6423   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.7146   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.0537   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290    5.2090   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    2.8022   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    0.5556    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.2659    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -3.4404    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -4.2233    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -2.3543    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -4.0224    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -4.5850   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.9109    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    1.7256    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    3.6561    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    1.6594   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    2.6903   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    4.2126    1.6592 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  1  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
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 40 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
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 46 48  1  0
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 42 14  1  0
 37 18  1  0
 36 22  1  0
 34 27  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  1
 11 56  1  1
 13 57  1  0
 13 58  1  0
 14 59  1  6
 16 60  1  6
 19 61  1  0
 21 62  1  0
 25 63  1  0
 28 64  1  0
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 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  1
 41 73  1  0
 42 74  1  1
 43 75  1  0
 44 76  1  1
 45 77  1  0
 46 78  1  1
 47 79  1  0
 48 80  1  6
 49 81  1  0
M  END

  Mrv0541 02241220372D          

 49 53  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1451    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    2.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9578    1.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8828    0.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1338    0.4275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4598    0.9033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5349    1.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7107    0.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568    0.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069    1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3809    1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6573    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4809    2.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8518    1.3231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3991    0.6335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5754    0.6807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2045    1.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1227   -0.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7700   -0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6755    1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5875    0.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4410    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6646    1.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5181    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7418    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0709    2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1480    3.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
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 11 18  1  0  0  0  0
 15 20  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 24 29  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 30 31  1  0  0  0  0
 37 31  1  1  0  0  0
 32 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  1  0  0  0
 34 35  1  0  0  0  0
 34 40  1  6  0  0  0
 35 36  1  0  0  0  0
 35 39  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 41 47  1  0  0  0  0
 26 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  2  0  0  0  0
 46 49  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303154

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)/t18-,19-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
VFPKOWDGODJQLU-QSIQYLALSA-N

> <FORMULA>
C30H32O19

> <MOLECULAR_WEIGHT>
696.5637

> <EXACT_MASS>
696.153778842

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
65.62769330177643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.3024260706666666

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.297357475902286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4495560450311804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678632189890484

> <JCHEM_POLAR_SURFACE_AREA>
308.88999999999993

> <JCHEM_REFRACTIVITY>
154.94810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303154
     RDKit          3D
Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.3135    0.4563   -3.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    1.0478   -3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3757    2.2185   -4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6552    0.4906   -3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5868    0.3364   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5745   -0.1375   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    0.7093   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.5725    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485    1.0254    1.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0863    0.1996    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.2419    1.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9448   -0.4572    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.5627    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -2.4376    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4196   -1.6866    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.1257    1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7333   -1.2305    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3167   -2.7170   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -2.9440   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -4.2124   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -1.8738   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   -1.9936   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -3.0925   -2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -0.8526   -1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615    0.3863   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    1.5805   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.5689   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231    2.7276   -2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    3.9395   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407    5.0909   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    3.9423   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    5.1671   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490    2.8061   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.4511   -0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -0.5990   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -0.4497   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -2.2520    2.4941 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5851   -2.6875    3.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -3.2761    2.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6028   -2.8868    3.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -3.6416    1.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7397   -4.7061    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.6739    1.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9911    2.0147    2.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    2.6252    0.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9163    2.4821   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920    2.4673    0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3176    3.3872    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    3.0346   -3.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5315    1.0957   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287   -0.5209   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5881   -0.4695    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1020   -0.2532    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.1166    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.1389    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -2.8164   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -3.1289    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -3.6001   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -4.5480   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032   -0.9886   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.6423   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.7146   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.0537   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290    5.2090   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    2.8022   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    0.5556    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.2659    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -3.4404    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -4.2233    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -2.3543    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -4.0224    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -4.5850   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.9109    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    1.7256    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    3.6561    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    1.6594   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    2.6903   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    4.2126    1.6592 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 11 44  1  0
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 42 14  1  0
 37 18  1  0
 36 22  1  0
 34 27  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  1
 11 56  1  1
 13 57  1  0
 13 58  1  0
 14 59  1  6
 16 60  1  6
 19 61  1  0
 21 62  1  0
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 29 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 37 69  1  0
 38 70  1  1
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 42 74  1  1
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 44 76  1  1
 45 77  1  0
 46 78  1  1
 47 79  1  0
 48 80  1  6
 49 81  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      -8.273   4.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.607   3.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.273   1.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.939   1.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.939   3.338   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.606   4.108   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.606   1.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.272   1.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.272   3.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.938   4.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.605   6.418   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.938   5.648   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.605   3.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.271   4.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.271   5.648   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.606  -0.512   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.273  -0.512   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.605   7.958   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.607   1.798   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.063   6.418   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.597   3.865   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.855   2.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.715   1.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.316   0.798   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.058   1.686   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.198   3.220   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.660   1.041   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.973   0.555   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.176  -0.736   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.253   3.623   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -17.511   2.734   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -19.894   3.934   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -21.431   3.845   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.123   2.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.278   1.183   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.741   1.271   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.048   2.646   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -18.896  -0.017   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -21.971  -0.193   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -23.661   2.382   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -22.276   5.133   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.940   4.108   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -27.230   1.369   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -26.957   2.885   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -25.507   3.406   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -25.234   4.921   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -23.785   5.442   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -28.132   3.879   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -26.410   5.916   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   42                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    7    5                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   18                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   20                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   11                                                            
CONECT   19    2    3                                                       
CONECT   20   15                                                            
CONECT   21   26   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   21   25   42                                                  
CONECT   27   25                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   22   31                                                       
CONECT   31   30   37                                                       
CONECT   32   37   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   31   32   36                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   47                                                       
CONECT   42    2   26                                                       
CONECT   43   44                                                            
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   41   46                                                       
CONECT   48   44                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0303154
HETATM    1  O1  UNL     1      -6.314   0.456  -3.282  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.387   1.048  -3.518  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.376   2.218  -4.254  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.655   0.491  -3.006  1.00  0.00           C  
HETATM    5  C3  UNL     1      -8.587   0.336  -1.535  1.00  0.00           C  
HETATM    6  O3  UNL     1      -9.575  -0.138  -0.890  1.00  0.00           O  
HETATM    7  O4  UNL     1      -7.447   0.709  -0.859  1.00  0.00           O  
HETATM    8  C4  UNL     1      -7.381   0.572   0.565  1.00  0.00           C  
HETATM    9  C5  UNL     1      -6.048   1.025   1.095  1.00  0.00           C  
HETATM   10  O5  UNL     1      -5.086   0.200   0.511  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.885   0.242   1.220  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.945  -0.457   0.491  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.571  -1.563   1.250  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.542  -2.438   0.561  1.00  0.00           C  
HETATM   15  O7  UNL     1      -0.420  -1.687   0.314  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.712  -2.126   1.006  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.733  -1.230   0.743  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.958  -1.488   0.118  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.317  -2.717  -0.325  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.559  -2.944  -0.953  1.00  0.00           C  
HETATM   21  O9  UNL     1       4.851  -4.212  -1.376  1.00  0.00           O  
HETATM   22  C13 UNL     1       5.422  -1.874  -1.112  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.647  -1.994  -1.708  1.00  0.00           C  
HETATM   24  O10 UNL     1       7.039  -3.092  -2.137  1.00  0.00           O  
HETATM   25  C15 UNL     1       7.438  -0.853  -1.817  1.00  0.00           C  
HETATM   26  C16 UNL     1       7.061   0.386  -1.363  1.00  0.00           C  
HETATM   27  C17 UNL     1       7.907   1.580  -1.486  1.00  0.00           C  
HETATM   28  C18 UNL     1       9.147   1.569  -2.062  1.00  0.00           C  
HETATM   29  C19 UNL     1       9.923   2.728  -2.162  1.00  0.00           C  
HETATM   30  C20 UNL     1       9.467   3.939  -1.682  1.00  0.00           C  
HETATM   31  O11 UNL     1      10.241   5.091  -1.783  1.00  0.00           O  
HETATM   32  C21 UNL     1       8.217   3.942  -1.103  1.00  0.00           C  
HETATM   33  O12 UNL     1       7.729   5.167  -0.605  1.00  0.00           O  
HETATM   34  C22 UNL     1       7.449   2.806  -1.001  1.00  0.00           C  
HETATM   35  O13 UNL     1       5.882   0.451  -0.802  1.00  0.00           O  
HETATM   36  C23 UNL     1       5.080  -0.599  -0.666  1.00  0.00           C  
HETATM   37  C24 UNL     1       3.853  -0.450  -0.063  1.00  0.00           C  
HETATM   38  C25 UNL     1       0.415  -2.252   2.494  1.00  0.00           C  
HETATM   39  O14 UNL     1       1.585  -2.688   3.111  1.00  0.00           O  
HETATM   40  C26 UNL     1      -0.651  -3.276   2.697  1.00  0.00           C  
HETATM   41  O15 UNL     1      -1.603  -2.887   3.635  1.00  0.00           O  
HETATM   42  C27 UNL     1      -1.335  -3.642   1.423  1.00  0.00           C  
HETATM   43  O16 UNL     1      -0.740  -4.706   0.750  1.00  0.00           O  
HETATM   44  C28 UNL     1      -3.563   1.674   1.479  1.00  0.00           C  
HETATM   45  O17 UNL     1      -3.991   2.015   2.780  1.00  0.00           O  
HETATM   46  C29 UNL     1      -4.295   2.625   0.552  1.00  0.00           C  
HETATM   47  O18 UNL     1      -3.916   2.482  -0.765  1.00  0.00           O  
HETATM   48  C30 UNL     1      -5.792   2.467   0.679  1.00  0.00           C  
HETATM   49  O19 UNL     1      -6.318   3.387   1.576  1.00  0.00           O  
HETATM   50  H1  UNL     1      -7.900   3.035  -3.919  1.00  0.00           H  
HETATM   51  H2  UNL     1      -9.531   1.096  -3.323  1.00  0.00           H  
HETATM   52  H3  UNL     1      -8.829  -0.521  -3.438  1.00  0.00           H  
HETATM   53  H4  UNL     1      -7.588  -0.469   0.874  1.00  0.00           H  
HETATM   54  H5  UNL     1      -8.199   1.228   0.964  1.00  0.00           H  
HETATM   55  H6  UNL     1      -6.060   0.984   2.183  1.00  0.00           H  
HETATM   56  H7  UNL     1      -4.102  -0.253   2.205  1.00  0.00           H  
HETATM   57  H8  UNL     1      -3.497  -2.117   1.510  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.094  -1.139   2.172  1.00  0.00           H  
HETATM   59  H10 UNL     1      -1.954  -2.816  -0.417  1.00  0.00           H  
HETATM   60  H11 UNL     1       0.971  -3.129   0.649  1.00  0.00           H  
HETATM   61  H12 UNL     1       2.662  -3.600  -0.220  1.00  0.00           H  
HETATM   62  H13 UNL     1       5.629  -4.548  -1.817  1.00  0.00           H  
HETATM   63  H14 UNL     1       8.403  -0.989  -2.295  1.00  0.00           H  
HETATM   64  H15 UNL     1       9.550   0.642  -2.457  1.00  0.00           H  
HETATM   65  H16 UNL     1      10.912   2.715  -2.622  1.00  0.00           H  
HETATM   66  H17 UNL     1      11.157   5.054  -2.214  1.00  0.00           H  
HETATM   67  H18 UNL     1       6.829   5.209  -0.179  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.463   2.802  -0.544  1.00  0.00           H  
HETATM   69  H20 UNL     1       3.559   0.556   0.296  1.00  0.00           H  
HETATM   70  H21 UNL     1       0.159  -1.266   2.935  1.00  0.00           H  
HETATM   71  H22 UNL     1       1.943  -3.440   2.547  1.00  0.00           H  
HETATM   72  H23 UNL     1      -0.203  -4.223   3.110  1.00  0.00           H  
HETATM   73  H24 UNL     1      -1.173  -2.354   4.346  1.00  0.00           H  
HETATM   74  H25 UNL     1      -2.359  -4.022   1.710  1.00  0.00           H  
HETATM   75  H26 UNL     1      -0.728  -4.585  -0.229  1.00  0.00           H  
HETATM   76  H27 UNL     1      -2.499   1.911   1.426  1.00  0.00           H  
HETATM   77  H28 UNL     1      -3.236   1.726   3.376  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.049   3.656   0.905  1.00  0.00           H  
HETATM   79  H30 UNL     1      -3.397   1.659  -0.889  1.00  0.00           H  
HETATM   80  H31 UNL     1      -6.254   2.690  -0.306  1.00  0.00           H  
HETATM   81  H32 UNL     1      -5.797   4.213   1.659  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   50
CONECT    4    5   51   52
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   53   54
CONECT    9   10   48   55
CONECT   10   11
CONECT   11   12   44   56
CONECT   12   13
CONECT   13   14   57   58
CONECT   14   15   42   59
CONECT   15   16
CONECT   16   17   38   60
CONECT   17   18
CONECT   18   19   19   37
CONECT   19   20   61
CONECT   20   21   22   22
CONECT   21   62
CONECT   22   23   36
CONECT   23   24   24   25
CONECT   25   26   26   63
CONECT   26   27   35
CONECT   27   28   28   34
CONECT   28   29   64
CONECT   29   30   30   65
CONECT   30   31   32
CONECT   31   66
CONECT   32   33   34   34
CONECT   33   67
CONECT   34   68
CONECT   35   36
CONECT   36   37   37
CONECT   37   69
CONECT   38   39   40   70
CONECT   39   71
CONECT   40   41   42   72
CONECT   41   73
CONECT   42   43   74
CONECT   43   75
CONECT   44   45   46   76
CONECT   45   77
CONECT   46   47   48   78
CONECT   47   79
CONECT   48   49   80
CONECT   49   81
END

HMDB0303154
     RDKit          3D
Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.3135    0.4563   -3.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    1.0478   -3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3757    2.2185   -4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6552    0.4906   -3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5868    0.3364   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5745   -0.1375   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    0.7093   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.5725    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485    1.0254    1.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0863    0.1996    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.2419    1.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9448   -0.4572    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.5627    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -2.4376    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4196   -1.6866    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.1257    1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7333   -1.2305    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.4884    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.7170   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -2.9440   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -4.2124   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -1.8738   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   -1.9936   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -3.0925   -2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -0.8526   -1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615    0.3863   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    1.5805   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.5689   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231    2.7276   -2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    3.9395   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407    5.0909   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    3.9423   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    5.1671   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490    2.8061   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.4511   -0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -0.5990   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -0.4497   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -2.2520    2.4941 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5851   -2.6875    3.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -3.2761    2.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6028   -2.8868    3.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -3.6416    1.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7397   -4.7061    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.6739    1.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9911    2.0147    2.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    2.6252    0.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9163    2.4821   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920    2.4673    0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3176    3.3872    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    3.0346   -3.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5315    1.0957   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287   -0.5209   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5881   -0.4695    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989    1.2281    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    0.9838    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -0.2532    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.1166    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.1389    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -2.8164   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -3.1289    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -3.6001   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -4.5480   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032   -0.9886   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    0.6423   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.7146   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.0537   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290    5.2090   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    2.8022   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    0.5556    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.2659    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -3.4404    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -4.2233    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -2.3543    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -4.0224    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -4.5850   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.9109    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    1.7256    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    3.6561    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    1.6594   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    2.6903   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    4.2126    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoate	Generator
Luteolin 7-O-(6''-O-malonyl)-b-D-diglucoside	Generator
Luteolin 7-O-(6''-O-malonyl)-β-D-diglucoside	Generator

Chemical Formula

C₃₀H₃₂O₁₉

Average Molecular Weight

696.5637

Monoisotopic Molecular Weight

696.153778842

IUPAC Name

3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

Traditional Name

3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)/t18-,19-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1

InChI Key

VFPKOWDGODJQLU-QSIQYLALSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303154)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

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	0.24	ALOGPS
logP	-1.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	308.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	154.95 m³·mol⁻¹	ChemAxon
Polarizability	65.63 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]+	240.954	32859911
AllCCS	[M+H-H2O]+	240.359	32859911
AllCCS	[M+Na]+	241.599	32859911
AllCCS	[M+NH4]+	241.461	32859911
AllCCS	[M-H]-	240.727	32859911
AllCCS	[M+Na-2H]-	243.968	32859911
AllCCS	[M+HCOO]-	247.639	32859911
DeepCCS	[M+H]+	248.856	30932474
DeepCCS	[M-H]-	247.069	30932474
DeepCCS	[M-2H]-	281.103	30932474
DeepCCS	[M+Na]+	255.031	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-(6''-O-malonyl)-beta-D-diglucoside 10V, Positive-QTOF	splash10-002r-2090118000-ab291bd023fd0722cdca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 20V, Positive-QTOF	splash10-000i-1090101000-4fcbd2d374b44672062f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 40V, Positive-QTOF	splash10-00kr-1290001000-ae1f094530f841e126f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 10V, Negative-QTOF	splash10-0uej-8781209000-eb854563abc9ef477a6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 20V, Negative-QTOF	splash10-0f79-5590002000-4c3bf4a29d9f24984414	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 40V, Negative-QTOF	splash10-0f79-3690000000-b5d6a5b09bde0082d027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 10V, Positive-QTOF	splash10-000j-0090004000-e6e88b0619b1c1fc236f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 20V, Positive-QTOF	splash10-000b-0090901000-a0c138bfa4f053ca30bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 40V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 10V, Negative-QTOF	splash10-0002-0000109000-d1868f140ec1c4c95346	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 20V, Negative-QTOF	splash10-0002-0050709000-935e65b488063a7ee922	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside 40V, Negative-QTOF	splash10-000i-0090001000-45f2f9b1d97ffce095da	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

FDB007995

KNApSAcK ID

Not Available

Chemspider ID

59696457

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-(6''-O-malonyl)-beta-D-diglucoside (HMDB0303154)

MOL for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

3D MOL for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

3D SDF for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

3D-SDF for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

PDB for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

3D PDB for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

SMILES for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

INCHI for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

Structure for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

3D Structure for HMDB0303154 (Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra