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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:06:32 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038765

Secondary Accession Numbers

HMDB38765

Metabolite Identification

Common Name

(3''-Apiosyl-6''-malonyl)astragalin

Description

(3''-Apiosyl-6''-malonyl)astragalin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position (3''-Apiosyl-6''-malonyl)astragalin has been detected, but not quantified in, green vegetables and pulses. This could make (3''-apiosyl-6''-malonyl)astragalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3''-Apiosyl-6''-malonyl)astragalin.

Structure

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

  Mrv0541 05061310382D          

 47 51  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063   -6.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    3.5724   -3.7125    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
    4.9543   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6194   -5.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
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 13  6  1  0  0  0  0
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 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
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 37 20  1  0  0  0  0
 38 21  2  0  0  0  0
 39 22  1  0  0  0  0
 40 26  1  0  0  0  0
 41 29  1  0  0  0  0
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 43 28  1  0  0  0  0
 44 15  1  0  0  0  0
 44 23  1  0  0  0  0
 45 16  1  0  0  0  0
 45 27  1  0  0  0  0
 46 24  1  0  0  0  0
 46 28  1  0  0  0  0
 47 25  1  0  0  0  0
 47 27  1  0  0  0  0
M  END

HMDB0038765
     RDKit          3D
(3''-Apiosyl-6''-malonyl)astragalin
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.1008    6.4048    0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    6.3705    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    7.4828    1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    5.1805    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    4.0684    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    3.0088    2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3075    1.8229   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.2098    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 73  1  0
 44 74  1  0
 45 75  1  0
 46 76  1  0
 47 77  1  0
M  END

  Mrv0541 05061310382D          

 47 51  0  0  0  0            999 V2000
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583   -5.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -7.0400    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
    3.6194   -5.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
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 18  7  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 27 22  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 26  1  0  0  0  0
 30  9  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 17  2  0  0  0  0
 35 17  1  0  0  0  0
 36 18  2  0  0  0  0
 37 20  1  0  0  0  0
 38 21  2  0  0  0  0
 39 22  1  0  0  0  0
 40 26  1  0  0  0  0
 41 29  1  0  0  0  0
 42  8  1  0  0  0  0
 42 18  1  0  0  0  0
 43 10  1  0  0  0  0
 43 28  1  0  0  0  0
 44 15  1  0  0  0  0
 44 23  1  0  0  0  0
 45 16  1  0  0  0  0
 45 27  1  0  0  0  0
 46 24  1  0  0  0  0
 46 28  1  0  0  0  0
 47 25  1  0  0  0  0
 47 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038765

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)

> <INCHI_KEY>
OQHJOYJQTQSHRY-UHFFFAOYSA-N

> <FORMULA>
C29H30O18

> <MOLECULAR_WEIGHT>
666.5377

> <EXACT_MASS>
666.143214156

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
62.19258754497265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-0.7844151779999995

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.434299053315068

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4134195450491855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559709709628825

> <JCHEM_POLAR_SURFACE_AREA>
288.66

> <JCHEM_REFRACTIVITY>
149.46040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038765
     RDKit          3D
(3''-Apiosyl-6''-malonyl)astragalin
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.1008    6.4048    0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    6.3705    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    7.4828    1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    5.1805    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    4.0684    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    3.0088    2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    4.0653    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    3.0916    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.8229   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.2098    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.0855    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    0.3718   -1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.6772   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.2523   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.6742   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.5385   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.9018   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6111   -5.8587   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -3.6349   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -2.2613   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    0.1688   -1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.3921   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614    1.7494   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347    3.0595   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038    3.3843   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    4.0795   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    3.7123   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    4.6831   -0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    2.3938   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    2.0309   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    2.8856   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -0.9395   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -2.0077    0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.4671    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.2899   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.0244    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -1.7436    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460   -2.8355    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -4.0394    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -4.9908   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939   -4.6742    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477   -5.1710    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -3.4876    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -3.8590   -1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.9649   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    1.5298    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    8.3179    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    4.7911    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    5.4404    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    2.8055    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    3.5436   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    2.0878   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -0.2862    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -2.1203   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -4.5572   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -6.3429   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -4.1054   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -1.6516   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935    0.9717   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    3.4140    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    5.1016   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    5.6661   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -1.4196   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -1.6742    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -0.5710    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.7604    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -2.9673   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -2.7730    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -5.4084   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -5.5554    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -3.9425    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -5.5050    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.9439    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -3.1370   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    0.9668   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.8635    0.7755 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
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  9 10  1  0
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 12 13  1  0
 13 14  2  0
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 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
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 24 25  1  0
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 11 33  1  0
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 33 35  1  0
 35 36  1  0
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 37 38  1  0
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 35 46  1  0
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 46  9  1  0
 31 13  1  0
 44 37  1  0
 21 15  1  0
 30 23  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  0
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 11 54  1  0
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 34 65  1  0
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 42 72  1  0
 43 73  1  0
 44 74  1  0
 45 75  1  0
 46 76  1  0
 47 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.278 -11.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.232 -11.610   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.248 -10.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.772 -11.610   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.309 -10.786   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.713  -9.669   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.611 -13.141   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.756 -10.145   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   11                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5   13   14                                                       
CONECT    6   13   15                                                       
CONECT    7   17   18                                                       
CONECT    8   16   42                                                       
CONECT    9   29   30                                                       
CONECT   10   29   43                                                       
CONECT   11    1    2   23                                                  
CONECT   12    3    4   31                                                  
CONECT   13    5    6   32                                                  
CONECT   14    5   19   33                                                  
CONECT   15    6   19   44                                                  
CONECT   16    8   20   45                                                  
CONECT   17    7   34   35                                                  
CONECT   18    7   36   42                                                  
CONECT   19   14   15   21                                                  
CONECT   20   16   24   37                                                  
CONECT   21   19   25   38                                                  
CONECT   22   24   27   39                                                  
CONECT   23   11   25   44                                                  
CONECT   24   20   22   46                                                  
CONECT   25   21   23   47                                                  
CONECT   26   28   29   40                                                  
CONECT   27   22   45   47                                                  
CONECT   28   26   43   46                                                  
CONECT   29    9   10   26   41                                             
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   26                                                            
CONECT   41   29                                                            
CONECT   42    8   18                                                       
CONECT   43   10   28                                                       
CONECT   44   15   23                                                       
CONECT   45   16   27                                                       
CONECT   46   24   28                                                       
CONECT   47   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0038765
HETATM    1  O1  UNL     1      -0.101   6.405   0.376  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.884   6.371   1.146  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.691   7.483   1.242  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.175   5.180   1.929  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.216   4.068   1.720  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.483   3.009   2.357  1.00  0.00           O  
HETATM    7  O4  UNL     1      -0.887   4.065   0.940  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.822   3.092   0.688  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.308   1.823  -0.002  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.330   1.210   0.708  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.148   0.086   0.056  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.840   0.372  -1.154  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.206   0.677  -1.096  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.178  -0.252  -1.164  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.944  -1.674  -1.315  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.998  -2.539  -0.998  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.898  -3.902  -1.150  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.744  -4.471  -1.625  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.611  -5.859  -1.791  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.689  -3.635  -1.946  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.818  -2.261  -1.784  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.457   0.169  -1.083  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.809   1.392  -0.950  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.161   1.749  -0.874  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.535   3.059  -0.733  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.904   3.384  -0.659  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.597   4.079  -0.661  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.269   3.712  -0.737  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.295   4.683  -0.672  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.874   2.394  -0.878  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.560   2.031  -0.952  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.666   2.886  -0.894  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.900  -0.940  -0.022  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.606  -2.008   0.857  1.00  0.00           O  
HETATM   35  C23 UNL     1      -2.325  -0.467   0.190  1.00  0.00           C  
HETATM   36  O13 UNL     1      -3.193  -1.290  -0.510  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.072  -2.024   0.285  1.00  0.00           C  
HETATM   38  O14 UNL     1      -5.376  -1.744   0.016  1.00  0.00           O  
HETATM   39  C25 UNL     1      -6.146  -2.836   0.242  1.00  0.00           C  
HETATM   40  C26 UNL     1      -5.289  -4.039   0.345  1.00  0.00           C  
HETATM   41  O15 UNL     1      -5.634  -4.991  -0.620  1.00  0.00           O  
HETATM   42  C27 UNL     1      -5.294  -4.674   1.739  1.00  0.00           C  
HETATM   43  O16 UNL     1      -6.548  -5.171   2.033  1.00  0.00           O  
HETATM   44  C28 UNL     1      -3.911  -3.488   0.117  1.00  0.00           C  
HETATM   45  O17 UNL     1      -3.545  -3.859  -1.176  1.00  0.00           O  
HETATM   46  C29 UNL     1      -2.532   0.965  -0.207  1.00  0.00           C  
HETATM   47  O18 UNL     1      -3.627   1.530   0.437  1.00  0.00           O  
HETATM   48  H1  UNL     1       1.481   8.318   1.747  1.00  0.00           H  
HETATM   49  H2  UNL     1       2.209   4.791   1.824  1.00  0.00           H  
HETATM   50  H3  UNL     1       1.088   5.440   3.029  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.479   2.806   1.558  1.00  0.00           H  
HETATM   52  H5  UNL     1      -2.561   3.544  -0.047  1.00  0.00           H  
HETATM   53  H6  UNL     1      -0.916   2.088  -1.006  1.00  0.00           H  
HETATM   54  H7  UNL     1       0.963  -0.286   0.778  1.00  0.00           H  
HETATM   55  H8  UNL     1       4.929  -2.120  -0.619  1.00  0.00           H  
HETATM   56  H9  UNL     1       4.717  -4.557  -0.901  1.00  0.00           H  
HETATM   57  H10 UNL     1       2.247  -6.343  -0.958  1.00  0.00           H  
HETATM   58  H11 UNL     1       0.785  -4.105  -2.319  1.00  0.00           H  
HETATM   59  H12 UNL     1       1.002  -1.652  -2.083  1.00  0.00           H  
HETATM   60  H13 UNL     1       6.893   0.972  -0.931  1.00  0.00           H  
HETATM   61  H14 UNL     1       8.356   3.414   0.239  1.00  0.00           H  
HETATM   62  H15 UNL     1       5.925   5.102  -0.552  1.00  0.00           H  
HETATM   63  H16 UNL     1       3.473   5.666  -0.571  1.00  0.00           H  
HETATM   64  H17 UNL     1      -0.907  -1.420  -1.028  1.00  0.00           H  
HETATM   65  H18 UNL     1      -0.778  -1.674   1.791  1.00  0.00           H  
HETATM   66  H19 UNL     1      -2.542  -0.571   1.265  1.00  0.00           H  
HETATM   67  H20 UNL     1      -3.830  -1.760   1.354  1.00  0.00           H  
HETATM   68  H21 UNL     1      -6.820  -2.967  -0.661  1.00  0.00           H  
HETATM   69  H22 UNL     1      -6.832  -2.773   1.115  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.796  -5.408  -0.917  1.00  0.00           H  
HETATM   71  H24 UNL     1      -4.597  -5.555   1.751  1.00  0.00           H  
HETATM   72  H25 UNL     1      -4.901  -3.943   2.442  1.00  0.00           H  
HETATM   73  H26 UNL     1      -6.540  -5.505   2.952  1.00  0.00           H  
HETATM   74  H27 UNL     1      -3.154  -3.944   0.785  1.00  0.00           H  
HETATM   75  H28 UNL     1      -3.578  -3.137  -1.822  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.782   0.967  -1.286  1.00  0.00           H  
HETATM   77  H30 UNL     1      -4.261   0.864   0.776  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   48
CONECT    4    5   49   50
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   51   52
CONECT    9   10   46   53
CONECT   10   11
CONECT   11   12   33   54
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   55
CONECT   17   18   18   56
CONECT   18   19   20
CONECT   19   57
CONECT   20   21   21   58
CONECT   21   59
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   60
CONECT   25   26   27   27
CONECT   26   61
CONECT   27   28   62
CONECT   28   29   30   30
CONECT   29   63
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   35   64
CONECT   34   65
CONECT   35   36   46   66
CONECT   36   37
CONECT   37   38   44   67
CONECT   38   39
CONECT   39   40   68   69
CONECT   40   41   42   44
CONECT   41   70
CONECT   42   43   71   72
CONECT   43   73
CONECT   44   45   74
CONECT   45   75
CONECT   46   47   76
CONECT   47   77
END

HMDB0038765
     RDKit          3D
(3''-Apiosyl-6''-malonyl)astragalin
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.1008    6.4048    0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    6.3705    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    7.4828    1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    5.1805    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    4.0684    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    3.0088    2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    4.0653    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    3.0916    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.8229   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.2098    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.0855    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    0.3718   -1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.6772   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.2523   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.6742   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.5385   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.9018   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -4.4712   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -5.8587   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -3.6349   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -2.2613   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    0.1688   -1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.3921   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614    1.7494   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347    3.0595   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038    3.3843   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    4.0795   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    3.7123   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    4.6831   -0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    2.3938   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    2.0309   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    2.8856   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -0.9395   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -2.0077    0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.4671    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.2899   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.0244    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -1.7436    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460   -2.8355    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -4.0394    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -4.9908   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939   -4.6742    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477   -5.1710    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -3.4876    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -3.8590   -1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.9649   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    1.5298    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    8.3179    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    4.7911    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    5.4404    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    2.8055    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    3.5436   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    2.0878   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -0.2862    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -2.1203   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -4.5572   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -6.3429   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -4.1054   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -1.6516   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935    0.9717   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    3.4140    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    5.1016   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    5.6661   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -1.4196   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -1.6742    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -0.5710    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.7604    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -2.9673   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -2.7730    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -5.4084   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -5.5554    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -3.9425    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -5.5050    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.9439    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -3.1370   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    0.9668   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.8635    0.7755 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  1  0
 35 46  1  0
 46 47  1  0
 46  9  1  0
 31 13  1  0
 44 37  1  0
 21 15  1  0
 30 23  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 11 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 37 67  1  0
 39 68  1  0
 39 69  1  0
 41 70  1  0
 42 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
 45 75  1  0
 46 76  1  0
 47 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₂₉H₃₀O₁₈

Average Molecular Weight

666.5377

Monoisotopic Molecular Weight

666.143214156

IUPAC Name

3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

Traditional Name

3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

CAS Registry Number

119067-83-3

SMILES

OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O

InChI Identifier

InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)

InChI Key

OQHJOYJQTQSHRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038765)
Cytoplasm (HMDB: HMDB0038765)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038765)

Source

Exogenous

Exogenous (HMDB: HMDB0038765)

Food

Food (HMDB: HMDB0038765)

Pulse

Pulses (FooDB: FOOD00867)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038765)
Fabaceae (HMDB: HMDB0038765)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038765)

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	40200 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.55 g/L	ALOGPS
logP	0.56	ALOGPS
logP	-0.78	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	288.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	149.46 m³·mol⁻¹	ChemAxon
Polarizability	62.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.586	30932474
DeepCCS	[M-H]-	237.761	30932474
DeepCCS	[M-2H]-	271.003	30932474
DeepCCS	[M+Na]+	245.192	30932474
AllCCS	[M+H]+	238.2	32859911
AllCCS	[M+H-H2O]+	237.3	32859911
AllCCS	[M+NH4]+	239.1	32859911
AllCCS	[M+Na]+	239.3	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	240.0	32859911
AllCCS	[M+HCOO]-	242.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3''-Apiosyl-6''-malonyl)astragalin	OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O	6372.7	Standard polar	33892256
(3''-Apiosyl-6''-malonyl)astragalin	OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O	4858.1	Standard non polar	33892256
(3''-Apiosyl-6''-malonyl)astragalin	OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O	5991.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9304036000-99d15163191aad3aad65	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 10V, Positive-QTOF	splash10-000i-2180298000-c7992556bdee4c2f8db1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 20V, Positive-QTOF	splash10-000i-1090220000-64ce9cb1ba3d45c49c7e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 40V, Positive-QTOF	splash10-000i-2390000000-fe75eb010f0676b08d05	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 10V, Negative-QTOF	splash10-0fsr-6651039000-68df4217fe202c7a5efc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 20V, Negative-QTOF	splash10-0f80-6890132000-2cb3607bb359024beb9e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 40V, Negative-QTOF	splash10-000i-4890000000-d7ad1f901643235b5aa7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 10V, Positive-QTOF	splash10-014i-0000009000-6af0823c66e191b9c1f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 20V, Positive-QTOF	splash10-014i-0000009000-e374e9bf3ac8984a4f2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 40V, Positive-QTOF	splash10-0uxr-1900014000-415a10048a24ce0355e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 10V, Negative-QTOF	splash10-014i-0000009000-5d3b8afe10d6111666c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 20V, Negative-QTOF	splash10-014i-0300009000-dffcc70d8cece685b0a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3''-Apiosyl-6''-malonyl)astragalin 40V, Negative-QTOF	splash10-0frl-2910002000-464956067cb88b852879	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018182

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752459

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (3''-Apiosyl-6''-malonyl)astragalin (HMDB0038765)

MOL for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

3D MOL for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

3D SDF for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

3D-SDF for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

PDB for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

3D PDB for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

SMILES for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

INCHI for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

Structure for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

3D Structure for HMDB0038765 ((3''-Apiosyl-6''-malonyl)astragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra