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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:20 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029270

Secondary Accession Numbers

HMDB29270

Metabolite Identification

Common Name

Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside

Description

Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside is found, on average, in the highest concentration within lettuces (Lactuca sativa). Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside has also been detected, but not quantified in, endives (Cichorium endivia). This could make quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside.

Structure

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


  Mrv0541 02241223312D          

 50 54  0  0  0  0            999 V2000
    1.2231    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5872    4.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9123    4.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END

HMDB0029270
     RDKit          3D
Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside
 82 86  0  0  0  0  0  0  0  0999 V2000
   10.2913   -2.3850    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532   -1.1486    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241223312D          

 50 54  0  0  0  0            999 V2000
    1.2231    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0259    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    3.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    4.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    4.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9502    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    1.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -4.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
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 18 19  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029270

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)

> <INCHI_KEY>
ZLQYEKDHCDLAGO-UHFFFAOYSA-N

> <FORMULA>
C30H32O20

> <MOLECULAR_WEIGHT>
712.5631

> <EXACT_MASS>
712.148693464

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66153430446674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.0795495329999993

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.107108661648946

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4860199186180036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
329.11999999999995

> <JCHEM_REFRACTIVITY>
156.91550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029270
     RDKit          3D
Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside
 82 86  0  0  0  0  0  0  0  0999 V2000
   10.2913   -2.3850    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532   -1.1486    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6124   -0.6999    2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102   -0.2416    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   -0.9706    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691   -2.2374    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -0.3438   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -1.0445   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    0.0393   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.4807   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.4898   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.3041   -1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.1428   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -1.0594   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -2.3623   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -3.4384   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -4.7239   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -4.9867   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -6.3165   -1.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -3.9504   -2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -4.2019   -3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -2.6166   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.0456   -0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.0254   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.0023    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.1436    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    0.9946    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570    2.0267    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3117    1.9553    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545    0.6082    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663    0.3497   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754    0.8970   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0235   -0.0111    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0813   -0.9059    1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1996    1.0744    2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6385    0.4853    3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8580    1.7453    2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744    2.9461    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    2.3484    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    2.4260    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    3.6430    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.2587   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    1.3379   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.4643   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.8658   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.7947   -2.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    2.2421   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    2.9705    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.9339    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.3421    0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0661    0.1579    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074    0.3611    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946    0.4578    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -1.7013   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -1.6258    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    0.5934   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.3611   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.2542    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -5.5746    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -6.5046   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -3.4738   -3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -1.8512   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -0.9635    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    3.0358    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6135    0.1266   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -0.7604   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5758    0.6847   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199    1.8561   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9753   -0.5682    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9029   -1.6391    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9015    1.8743    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0798   -0.3607    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    1.0323    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5264    2.8467    4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    3.2584    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    4.4723    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.8391   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    3.6788   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    2.8495   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    3.0596    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    1.1864    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -0.1365    1.5757 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
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 20 21  1  0
 20 22  2  0
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 11 45  1  0
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 49 50  1  0
 49  9  1  0
 43 13  1  0
 22 15  1  0
 42 24  1  0
 37 28  1  0
  3 51  1  0
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  8 54  1  0
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 11 57  1  0
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 46 78  1  0
 47 79  1  0
 48 80  1  0
 49 81  1  0
 50 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.283   6.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.782   5.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.349   6.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.349   8.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.696   8.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.897   8.041   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.170   8.787   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.696   5.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.897   6.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.170   5.790   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.283   1.303   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.283   3.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.782   3.848   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.277   3.022   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.862   3.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.636   3.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.058   3.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.058   5.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.636   6.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.862   5.567   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.636   1.303   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.705   6.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.503   6.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.101   5.344   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.503   4.372   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.101   7.438   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.374   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.971   8.487   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.170   8.487   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.170   6.465   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.971   6.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.374   5.344   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.971   4.372   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.675   1.534   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.600   0.433   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.013  -1.047   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.499  -1.429   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.571  -0.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.158   1.142   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.238   2.237   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.062  -0.716   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.912  -2.912   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.936  -2.147   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.333  -3.636   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.243  -4.723   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.641  -6.212   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.757  -4.323   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.550  -7.299   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.948  -8.787   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.065  -6.899   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   15                                                  
CONECT   13    2   12   14                                                  
CONECT   14   13   34                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20    1   15   19                                                  
CONECT   21   16                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   27   30   32                                                  
CONECT   32   24   31   33                                                  
CONECT   33   32                                                            
CONECT   34   14   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   48                                                       
CONECT   47   45                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0029270
HETATM    1  O1  UNL     1      10.291  -2.385   1.483  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.453  -1.149   1.600  1.00  0.00           C  
HETATM    3  O2  UNL     1      11.612  -0.700   2.202  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.410  -0.242   1.096  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.269  -0.971   0.496  1.00  0.00           C  
HETATM    6  O3  UNL     1       8.269  -2.237   0.468  1.00  0.00           O  
HETATM    7  O4  UNL     1       7.166  -0.344  -0.053  1.00  0.00           O  
HETATM    8  C4  UNL     1       6.077  -1.044  -0.627  1.00  0.00           C  
HETATM    9  C5  UNL     1       5.108   0.039  -1.107  1.00  0.00           C  
HETATM   10  O5  UNL     1       4.006  -0.481  -1.695  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.990   0.490  -1.868  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.924   0.304  -1.105  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.650   0.143  -0.798  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.020  -1.059  -0.746  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.568  -2.362  -1.031  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.004  -3.438  -0.336  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.370  -4.724  -0.536  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.355  -4.987  -1.464  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.739  -6.317  -1.667  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.930  -3.950  -2.160  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.919  -4.202  -3.092  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.537  -2.617  -1.948  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.315  -1.046  -0.399  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.989   0.025  -0.109  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.321  -0.002   0.242  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.058   1.144   0.554  1.00  0.00           C  
HETATM   27  O10 UNL     1      -5.381   0.995   0.888  1.00  0.00           O  
HETATM   28  C18 UNL     1      -6.257   2.027   1.212  1.00  0.00           C  
HETATM   29  O11 UNL     1      -7.312   1.955   0.265  1.00  0.00           O  
HETATM   30  C19 UNL     1      -7.555   0.608   0.065  1.00  0.00           C  
HETATM   31  C20 UNL     1      -8.566   0.350  -1.020  1.00  0.00           C  
HETATM   32  O12 UNL     1      -8.075   0.897  -2.220  1.00  0.00           O  
HETATM   33  C21 UNL     1      -8.023  -0.011   1.361  1.00  0.00           C  
HETATM   34  O13 UNL     1      -7.081  -0.906   1.865  1.00  0.00           O  
HETATM   35  C22 UNL     1      -8.200   1.074   2.401  1.00  0.00           C  
HETATM   36  O14 UNL     1      -8.639   0.485   3.596  1.00  0.00           O  
HETATM   37  C23 UNL     1      -6.858   1.745   2.597  1.00  0.00           C  
HETATM   38  O15 UNL     1      -6.974   2.946   3.297  1.00  0.00           O  
HETATM   39  C24 UNL     1      -3.412   2.348   0.507  1.00  0.00           C  
HETATM   40  C25 UNL     1      -2.059   2.426   0.157  1.00  0.00           C  
HETATM   41  O16 UNL     1      -1.399   3.643   0.107  1.00  0.00           O  
HETATM   42  C26 UNL     1      -1.381   1.259  -0.143  1.00  0.00           C  
HETATM   43  C27 UNL     1      -0.067   1.338  -0.484  1.00  0.00           C  
HETATM   44  O17 UNL     1       0.520   2.464  -0.520  1.00  0.00           O  
HETATM   45  C28 UNL     1       3.638   1.866  -1.888  1.00  0.00           C  
HETATM   46  O18 UNL     1       2.741   2.795  -2.340  1.00  0.00           O  
HETATM   47  C29 UNL     1       4.225   2.242  -0.580  1.00  0.00           C  
HETATM   48  O19 UNL     1       3.440   2.971   0.265  1.00  0.00           O  
HETATM   49  C30 UNL     1       4.743   0.934   0.042  1.00  0.00           C  
HETATM   50  O20 UNL     1       3.724   0.342   0.772  1.00  0.00           O  
HETATM   51  H1  UNL     1      12.066   0.158   1.918  1.00  0.00           H  
HETATM   52  H2  UNL     1       9.007   0.361   1.936  1.00  0.00           H  
HETATM   53  H3  UNL     1       9.895   0.458   0.385  1.00  0.00           H  
HETATM   54  H4  UNL     1       6.377  -1.701  -1.444  1.00  0.00           H  
HETATM   55  H5  UNL     1       5.519  -1.626   0.137  1.00  0.00           H  
HETATM   56  H6  UNL     1       5.720   0.593  -1.880  1.00  0.00           H  
HETATM   57  H7  UNL     1       2.683   0.361  -2.967  1.00  0.00           H  
HETATM   58  H8  UNL     1      -0.781  -3.254   0.399  1.00  0.00           H  
HETATM   59  H9  UNL     1      -0.072  -5.575   0.004  1.00  0.00           H  
HETATM   60  H10 UNL     1       2.460  -6.505  -2.348  1.00  0.00           H  
HETATM   61  H11 UNL     1       3.365  -3.474  -3.621  1.00  0.00           H  
HETATM   62  H12 UNL     1       1.987  -1.851  -2.565  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.831  -0.964   0.278  1.00  0.00           H  
HETATM   64  H14 UNL     1      -5.824   3.036   1.227  1.00  0.00           H  
HETATM   65  H15 UNL     1      -6.614   0.127  -0.273  1.00  0.00           H  
HETATM   66  H16 UNL     1      -8.571  -0.760  -1.198  1.00  0.00           H  
HETATM   67  H17 UNL     1      -9.576   0.685  -0.773  1.00  0.00           H  
HETATM   68  H18 UNL     1      -8.320   1.856  -2.318  1.00  0.00           H  
HETATM   69  H19 UNL     1      -8.975  -0.568   1.228  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.903  -1.639   1.213  1.00  0.00           H  
HETATM   71  H21 UNL     1      -8.901   1.874   2.068  1.00  0.00           H  
HETATM   72  H22 UNL     1      -9.080  -0.361   3.357  1.00  0.00           H  
HETATM   73  H23 UNL     1      -6.203   1.032   3.148  1.00  0.00           H  
HETATM   74  H24 UNL     1      -7.526   2.847   4.097  1.00  0.00           H  
HETATM   75  H25 UNL     1      -3.935   3.258   0.739  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.931   4.472   0.334  1.00  0.00           H  
HETATM   77  H27 UNL     1       4.438   1.839  -2.710  1.00  0.00           H  
HETATM   78  H28 UNL     1       3.135   3.679  -2.475  1.00  0.00           H  
HETATM   79  H29 UNL     1       5.154   2.849  -0.798  1.00  0.00           H  
HETATM   80  H30 UNL     1       3.849   3.060   1.139  1.00  0.00           H  
HETATM   81  H31 UNL     1       5.616   1.186   0.682  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.044  -0.136   1.576  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   51
CONECT    4    5   52   53
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   54   55
CONECT    9   10   49   56
CONECT   10   11
CONECT   11   12   45   57
CONECT   12   13
CONECT   13   14   14   43
CONECT   14   15   23
CONECT   15   16   16   22
CONECT   16   17   58
CONECT   17   18   18   59
CONECT   18   19   20
CONECT   19   60
CONECT   20   21   22   22
CONECT   21   61
CONECT   22   62
CONECT   23   24
CONECT   24   25   25   42
CONECT   25   26   63
CONECT   26   27   39   39
CONECT   27   28
CONECT   28   29   37   64
CONECT   29   30
CONECT   30   31   33   65
CONECT   31   32   66   67
CONECT   32   68
CONECT   33   34   35   69
CONECT   34   70
CONECT   35   36   37   71
CONECT   36   72
CONECT   37   38   73
CONECT   38   74
CONECT   39   40   75
CONECT   40   41   42   42
CONECT   41   76
CONECT   42   43
CONECT   43   44   44
CONECT   45   46   47   77
CONECT   46   78
CONECT   47   48   49   79
CONECT   48   80
CONECT   49   50   81
CONECT   50   82
END

HMDB0029270
     RDKit          3D
Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside
 82 86  0  0  0  0  0  0  0  0999 V2000
   10.2913   -2.3850    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532   -1.1486    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6124   -0.6999    2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102   -0.2416    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   -0.9706    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691   -2.2374    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -0.3438   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -1.0445   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    0.0393   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.4807   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.4898   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.3041   -1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.1428   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -1.0594   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -2.3623   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -3.4384   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -4.7239   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -4.9867   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -6.3165   -1.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -3.9504   -2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -4.2019   -3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -2.6166   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.0456   -0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.0254   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.0023    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.1436    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    0.9946    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570    2.0267    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3117    1.9553    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545    0.6082    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663    0.3497   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754    0.8970   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0235   -0.0111    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0813   -0.9059    1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1996    1.0744    2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6385    0.4853    3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8580    1.7453    2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744    2.9461    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    2.3484    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    2.4260    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    3.6430    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.2587   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    1.3379   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.4643   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.8658   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.7947   -2.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    2.2421   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    2.9705    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.9339    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.3421    0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0661    0.1579    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074    0.3611    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946    0.4578    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -1.7013   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -1.6258    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    0.5934   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.3611   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.2542    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -5.5746    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -6.5046   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -3.4738   -3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -1.8512   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -0.9635    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    3.0358    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6135    0.1266   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -0.7604   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5758    0.6847   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199    1.8561   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9753   -0.5682    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9029   -1.6391    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9015    1.8743    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0798   -0.3607    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    1.0323    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5264    2.8467    4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    3.2584    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    4.4723    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.8391   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    3.6788   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    2.8495   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    3.0596    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    1.1864    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -0.1365    1.5757 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  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
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 35 37  1  0
 37 38  1  0
 26 39  2  0
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 43 44  2  0
 11 45  1  0
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 47 49  1  0
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 37 28  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  8 54  1  0
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 36 72  1  0
 37 73  1  0
 38 74  1  0
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 41 76  1  0
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 47 79  1  0
 48 80  1  0
 49 81  1  0
 50 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-(6-malonylglucoside) 7-glucoside	HMDB
3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₃₀H₃₂O₂₀

Average Molecular Weight

712.5631

Monoisotopic Molecular Weight

712.148693464

IUPAC Name

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

Traditional Name

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

CAS Registry Number

194093-39-5

SMILES

OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)

InChI Key

ZLQYEKDHCDLAGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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: HMDB0029270)
Cytoplasm (HMDB: HMDB0029270)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029270)

Source

Endogenous

Endogenous (HMDB: HMDB0029270)

Plant

Plant (HMDB: HMDB0029270)

Exogenous

Food

Food (HMDB: HMDB0029270)

Vegetable

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Endive (FooDB: FOOD00048)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.86 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-2.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.92 m³·mol⁻¹	ChemAxon
Polarizability	65.66 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
DarkChem	[M+H]+	256.546	31661259
DarkChem	[M-H]-	246.463	31661259
DeepCCS	[M+H]+	245.319	30932474
DeepCCS	[M-H]-	243.448	30932474
DeepCCS	[M-2H]-	276.718	30932474
DeepCCS	[M+Na]+	251.059	30932474
AllCCS	[M+H]+	243.1	32859911
AllCCS	[M+H-H2O]+	242.5	32859911
AllCCS	[M+NH4]+	243.6	32859911
AllCCS	[M+Na]+	243.7	32859911
AllCCS	[M-H]-	243.8	32859911
AllCCS	[M+Na-2H]-	247.0	32859911
AllCCS	[M+HCOO]-	250.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside	OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6477.0	Standard polar	33892256
Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside	OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5440.0	Standard non polar	33892256
Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside	OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6408.4	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 - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 6V, Positive-QTOF	splash10-014i-0011219200-2d372a234088dc00426e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 6V, Positive-QTOF	splash10-0udi-0009210300-316d5eb44c7c05fe5414	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 6V, Negative-QTOF	splash10-014i-0011219200-8c98c99b86ccd736219d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 6V, Positive-QTOF	splash10-0udi-0009210300-14e62c34c986790fd510	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 10V, Positive-QTOF	splash10-0f6t-2212978200-37fa06a565c808995a75	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 20V, Positive-QTOF	splash10-0udi-2129861000-c1c9dc1abcb2f216c090	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 40V, Positive-QTOF	splash10-0udi-2439210000-54532cd5d1989279b683	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 10V, Negative-QTOF	splash10-0il0-9812345300-f9dd6624da545888828b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 20V, Negative-QTOF	splash10-0w30-8931623000-3a20dad009f61d4db681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 40V, Negative-QTOF	splash10-0udl-8976300000-dff508ba8441d38b6ff2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 10V, Positive-QTOF	splash10-0w29-0000090400-d685fc0f864f53ea4818	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 20V, Positive-QTOF	splash10-0udi-0000090100-a2628fb051313c6ef1fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 40V, Positive-QTOF	splash10-0udi-0000090000-32fb5c7bf9aef8c5ddb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 10V, Negative-QTOF	splash10-03di-0000000900-f7b7c01096fcd7c8e0e7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 20V, Negative-QTOF	splash10-03dj-0000050900-a34df80e3a44547e11e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside 40V, Negative-QTOF	splash10-0002-0000090100-ed2ef40c72559ddbea14	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

352

FooDB ID

FDB000189

KNApSAcK ID

C00013883

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

74978238

PDB ID

Not Available

ChEBI ID

141132

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside (HMDB0029270)

MOL for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

3D MOL for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

3D SDF for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

3D-SDF for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

PDB for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

3D PDB for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

SMILES for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

INCHI for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

Structure for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

3D Structure for HMDB0029270 (Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra