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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:20 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037455

Secondary Accession Numbers

HMDB37455

Metabolite Identification

Common Name

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

Description

Chrysoeriol 7-O-(6''-malonyl-glucoside) belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Chrysoeriol 7-O-(6''-malonyl-glucoside) has been detected, but not quantified in, several different foods, such as celery leaves (Apium graveolens var. secalinum), herbs and spices, parsleys (Petroselinum crispum), and wild celeries (Apium graveolens). This could make chrysoeriol 7-O-(6''-malonyl-glucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysoeriol 7-O-(6''-malonyl-glucoside).

Structure

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


  Mrv0541 02271201332D          

 39 42  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 14  1  0  0  0  0
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 26 27  1  6  0  0  0
 16 28  1  0  0  0  0
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 34 37  2  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 17  1  1  0  0  0
M  END

HMDB0037455
     RDKit          3D
Chrysoeriol 7-O-(6''-malonyl-glucoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.0214   -1.3887    3.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -0.6000    3.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    0.2380    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    0.4064    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    1.2631    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    1.3869   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    2.2062   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.3112   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    3.0459   -3.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    1.5672   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.6025   -2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.4199   -3.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    0.8239   -2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.0013   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.7881   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.8925   -1.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0739   -0.3786   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -0.6256   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2470    0.5010   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    1.0030    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590    0.4090    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319   -0.7318    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227    1.0699    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.1671    3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.9644    2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1419    0.6140    4.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -1.9944   -0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8497   -2.3881   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -2.9481   -0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1126   -3.6528    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -2.2752   -1.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7215   -2.3448   -3.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.0023   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.7564   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.7012   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.9429   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.7959    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176    0.9445    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    0.7790    2.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.8475    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -1.6904    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -2.3347    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -0.1298    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.7995   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.4370   -4.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.8772   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.2436   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.7072   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    0.2181   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.3396   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.2355    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184    2.0262    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9533    1.2253    4.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.1520    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -2.6470   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -3.7197   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -3.2501    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.9261   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -3.1221   -3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -0.6400    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    2.6174   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247    2.3560    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    1.2974    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  8 10  1  0
 10 11  2  0
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 11 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  1  0
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 31 32  1  0
 14 33  1  0
 33 34  2  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
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 31 16  1  0
  1 40  1  0
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 33 60  1  0
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 37 62  1  0
 39 63  1  0
M  END


  Mrv0541 02271201332D          

 39 42  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  2  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 17  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0037455

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
PLQBKZOSLQNLOX-GOZZSVHWSA-N

> <FORMULA>
C25H24O14

> <MOLECULAR_WEIGHT>
548.4497

> <EXACT_MASS>
548.116605476

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
52.3154443130681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.6143036310000005

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.432686020134321

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730454548603714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
127.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037455
     RDKit          3D
Chrysoeriol 7-O-(6''-malonyl-glucoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.0214   -1.3887    3.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -0.6000    3.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    0.2380    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    0.4064    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    1.2631    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    1.3869   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    2.2062   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.3112   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    3.0459   -3.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    1.5672   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.6025   -2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.4199   -3.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    0.8239   -2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.0013   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.7881   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.8925   -1.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0739   -0.3786   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -0.6256   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2470    0.5010   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    1.0030    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590    0.4090    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319   -0.7318    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227    1.0699    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.1671    3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.9644    2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1419    0.6140    4.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -1.9944   -0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8497   -2.3881   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -2.9481   -0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1126   -3.6528    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -2.2752   -1.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7215   -2.3448   -3.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.0023   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.7564   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.7012   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.9429   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.7959    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176    0.9445    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    0.7790    2.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.8475    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -1.6904    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -2.3347    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -0.1298    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.7995   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.4370   -4.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.8772   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.2436   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.7072   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    0.2181   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.3396   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.2355    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184    2.0262    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9533    1.2253    4.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.1520    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -2.6470   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -3.7197   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -3.2501    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.9261   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -3.1221   -3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -0.6400    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    2.6174   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247    2.3560    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    1.2974    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  2  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 35  6  1  0
 34 10  1  0
 31 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  6
 18 48  1  6
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  6
 30 57  1  0
 31 58  1  6
 32 59  1  0
 33 60  1  0
 36 61  1  0
 37 62  1  0
 39 63  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      11.917   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.917   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.250   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.583   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.249   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.249   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.583  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.916  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.916  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.582  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.582  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.248  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.248  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.582   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.915   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.581  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.247   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.247   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.581   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.581   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.915   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.247   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.247   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.086   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.420   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.086   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.420   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.581  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.915  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.915  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.915   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.145   7.494   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.915   8.827   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.145  10.161   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.915  11.495   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.605   7.494   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.605  10.161   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.583   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.249   4.620   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   19   26   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   31                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26                                                            
CONECT   28   16   29                                                       
CONECT   29   28   12   30                                                  
CONECT   30   29                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   34                                                            
CONECT   38    4   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0037455
HETATM    1  C1  UNL     1       6.021  -1.389   3.655  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.105  -0.600   3.206  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.068   0.238   2.114  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.963   0.406   1.325  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.956   1.263   0.224  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.718   1.387  -0.577  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.625   2.206  -1.675  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.466   2.311  -2.411  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.345   3.046  -3.415  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.373   1.567  -2.026  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.181   1.603  -2.690  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.052   2.420  -3.804  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.111   0.824  -2.248  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.189   0.001  -1.154  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.822  -0.788  -0.667  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.095  -0.893  -1.197  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.074  -0.379  -0.313  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.311  -0.626  -0.947  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.247   0.501  -0.852  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.659   1.003   0.342  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.459   0.409   1.266  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.932  -0.732   1.072  1.00  0.00           O  
HETATM   23  C16 UNL     1      -6.823   1.070   2.559  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.696   0.167   3.331  1.00  0.00           C  
HETATM   25  O8  UNL     1      -8.041  -0.964   2.910  1.00  0.00           O  
HETATM   26  O9  UNL     1      -8.142   0.614   4.574  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.713  -1.994  -0.552  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.850  -2.388  -1.233  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.561  -2.948  -0.909  1.00  0.00           C  
HETATM   30  O11 UNL     1      -3.113  -3.653   0.216  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.456  -2.275  -1.640  1.00  0.00           C  
HETATM   32  O12 UNL     1      -2.722  -2.345  -3.024  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.431  -0.002  -0.504  1.00  0.00           C  
HETATM   34  C22 UNL     1       2.505   0.756  -0.918  1.00  0.00           C  
HETATM   35  O13 UNL     1       3.654   0.701  -0.251  1.00  0.00           O  
HETATM   36  C23 UNL     1       7.104   1.943  -0.051  1.00  0.00           C  
HETATM   37  C24 UNL     1       8.247   1.796   0.730  1.00  0.00           C  
HETATM   38  C25 UNL     1       8.218   0.945   1.805  1.00  0.00           C  
HETATM   39  O14 UNL     1       9.344   0.779   2.601  1.00  0.00           O  
HETATM   40  H1  UNL     1       5.452  -0.848   4.461  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.366  -1.690   2.818  1.00  0.00           H  
HETATM   42  H3  UNL     1       6.365  -2.335   4.134  1.00  0.00           H  
HETATM   43  H4  UNL     1       5.058  -0.130   1.542  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.484   2.800  -1.989  1.00  0.00           H  
HETATM   45  H6  UNL     1       0.154   2.437  -4.292  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.818   0.877  -2.799  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.237  -0.244  -2.112  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.064  -0.707  -2.073  1.00  0.00           H  
HETATM   49  H10 UNL     1      -6.131   0.218  -1.525  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.785   1.340  -1.493  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.861   1.235   3.107  1.00  0.00           H  
HETATM   52  H13 UNL     1      -7.318   2.026   2.310  1.00  0.00           H  
HETATM   53  H14 UNL     1      -8.953   1.225   4.673  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.843  -2.152   0.543  1.00  0.00           H  
HETATM   55  H16 UNL     1      -5.565  -2.647  -2.155  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.989  -3.720  -1.579  1.00  0.00           H  
HETATM   57  H18 UNL     1      -3.379  -3.250   1.060  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.536  -2.926  -1.515  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.326  -3.122  -3.448  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.541  -0.640   0.371  1.00  0.00           H  
HETATM   61  H22 UNL     1       7.124   2.617  -0.904  1.00  0.00           H  
HETATM   62  H23 UNL     1       9.125   2.356   0.468  1.00  0.00           H  
HETATM   63  H24 UNL     1      10.178   1.297   2.371  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7    7   35
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11   11   34
CONECT   11   12   13
CONECT   12   45
CONECT   13   14   14   46
CONECT   14   15   33
CONECT   15   16
CONECT   16   17   31   47
CONECT   17   18
CONECT   18   19   27   48
CONECT   19   20   49   50
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   51   52
CONECT   24   25   25   26
CONECT   26   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   59
CONECT   33   34   34   60
CONECT   34   35
CONECT   36   37   61
CONECT   37   38   38   62
CONECT   38   39
CONECT   39   63
END

HMDB0037455
     RDKit          3D
Chrysoeriol 7-O-(6''-malonyl-glucoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.0214   -1.3887    3.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -0.6000    3.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    0.2380    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    0.4064    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    1.2631    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    1.3869   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    2.2062   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.3112   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    3.0459   -3.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    1.5672   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.6025   -2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.4199   -3.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    0.8239   -2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.0013   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.7881   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.8925   -1.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0739   -0.3786   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -0.6256   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2470    0.5010   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    1.0030    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590    0.4090    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319   -0.7318    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227    1.0699    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.1671    3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.9644    2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1419    0.6140    4.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -1.9944   -0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8497   -2.3881   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -2.9481   -0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1126   -3.6528    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -2.2752   -1.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7215   -2.3448   -3.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.0023   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.7564   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.7012   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.9429   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.7959    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176    0.9445    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    0.7790    2.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.8475    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -1.6904    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -2.3347    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -0.1298    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.7995   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.4370   -4.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.8772   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.2436   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.7072   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    0.2181   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.3396   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    1.2355    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184    2.0262    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9533    1.2253    4.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.1520    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -2.6470   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -3.7197   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -3.2501    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.9261   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -3.1221   -3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -0.6400    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    2.6174   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247    2.3560    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    1.2974    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  2  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 35  6  1  0
 34 10  1  0
 31 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  6
 18 48  1  6
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  6
 30 57  1  0
 31 58  1  6
 32 59  1  0
 33 60  1  0
 36 61  1  0
 37 62  1  0
 39 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Luteolin 3'-methyl ether 7-malonylglucoside	HMDB
3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoate	Generator

Chemical Formula

C₂₅H₂₄O₁₄

Average Molecular Weight

548.4497

Monoisotopic Molecular Weight

548.116605476

IUPAC Name

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

Traditional Name

3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1

InChI Key

PLQBKZOSLQNLOX-GOZZSVHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111367 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037455)
Cytoplasm (HMDB: HMDB0037455)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037455)

Source

Exogenous

Food

Food (HMDB: HMDB0037455)

Herb and spice

Herb

Celery leaves (FooDB: FOOD00249)
Parsley (FooDB: FOOD00131)

Spice

Wild celery (FooDB: FOOD00015)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037455)

Not Available

Nutrient (HMDB: HMDB0037455)

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
Water Solubility	0.35 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.61	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.02 m³·mol⁻¹	ChemAxon
Polarizability	52.32 Å³	ChemAxon
Number of Rings	4	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]+	206.946	30932474
DeepCCS	[M-H]-	205.086	30932474
DeepCCS	[M-2H]-	238.327	30932474
DeepCCS	[M+Na]+	212.686	30932474
AllCCS	[M+H]+	220.9	32859911
AllCCS	[M+H-H2O]+	219.3	32859911
AllCCS	[M+NH4]+	222.4	32859911
AllCCS	[M+Na]+	222.8	32859911
AllCCS	[M-H]-	218.3	32859911
AllCCS	[M+Na-2H]-	219.9	32859911
AllCCS	[M+HCOO]-	221.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysoeriol 7-O-(6''-malonyl-glucoside)	COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O	7186.4	Standard polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside)	COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O	4356.3	Standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside)	COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O	5069.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4779.6	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	4711.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	4762.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4725.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4770.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	4730.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4625.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	4592.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4607.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4644.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4566.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4610.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4594.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4588.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4654.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4613.9	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4659.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	4595.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	4575.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4543.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4574.3	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4543.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4558.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	4530.3	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4520.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4527.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4488.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4513.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4478.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4510.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4531.6	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4576.3	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4525.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4504.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4494.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4524.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4505.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4469.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4506.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4560.9	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4587.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4513.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4560.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4510.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4511.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4498.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4481.3	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O	4504.6	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4496.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4500.6	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4487.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4492.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4479.3	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C	4469.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4478.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4461.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5032.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	5012.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	5002.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	4977.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5010.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	5005.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5143.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	5102.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	5056.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5078.3	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	5085.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5066.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5096.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5129.5	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5100.9	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5070.6	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5104.9	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	5128.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	5094.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	5070.8	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5086.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5297.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5200.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O	5260.6	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	5256.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5260.3	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	5210.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5223.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5200.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O	5239.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5250.9	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5194.7	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5264.9	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5233.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5247.6	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5251.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5244.1	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5222.2	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5228.4	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5206.0	Semi standard non polar	33892256
Chrysoeriol 7-O-(6''-malonyl-glucoside),3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5220.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-9324330000-59ea9121177ae4810502	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9521147000-b6886defac97203186fa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS ("Chrysoeriol 7-O-(6''-malonyl-glucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	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 - Chrysoeriol 7-O-(6''-malonyl-glucoside) 10V, Positive-QTOF	splash10-0udj-2017290000-8676af5a73045bee5f37	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 20V, Positive-QTOF	splash10-0udi-1039110000-f1b566a0acfade9365e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 40V, Positive-QTOF	splash10-0f79-4496000000-b800495f25be1b39f3bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 10V, Negative-QTOF	splash10-0f7k-8760290000-cf1caa408ff3b6bfbcf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 20V, Negative-QTOF	splash10-0zgj-7590210000-769d7d133b3cd3508846	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 40V, Negative-QTOF	splash10-001j-4290000000-f9d49df4d27e722e8744	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 10V, Positive-QTOF	splash10-0002-0000090000-0f8c9ee9b6ebb9e94e62	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 20V, Positive-QTOF	splash10-0002-0000090000-0f8c9ee9b6ebb9e94e62	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 40V, Positive-QTOF	splash10-0udj-0310950000-0e94dfd01f024a51d464	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 10V, Negative-QTOF	splash10-0002-0000090000-26602f1c9d8e74b29c30	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 20V, Negative-QTOF	splash10-0002-0000090000-ad52519f4f72725f2be6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-O-(6''-malonyl-glucoside) 40V, Negative-QTOF	splash10-000j-0927040000-6b8e0d3f2146c71f513e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752190

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

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

Showing metabocard for Chrysoeriol 7-O-(6''-malonyl-glucoside) (HMDB0037455)

MOL for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

3D MOL for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

3D SDF for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

3D-SDF for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

PDB for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

3D PDB for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

SMILES for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

INCHI for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

Structure for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

3D Structure for HMDB0037455 (Chrysoeriol 7-O-(6''-malonyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra