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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:37 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041412

Secondary Accession Numbers

HMDB41412

Metabolite Identification

Common Name

Quercetin 3-(2Gal-apiosylrobinobioside)

Description

Quercetin 3-(2Gal-apiosylrobinobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(2Gal-apiosylrobinobioside) has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make quercetin 3-(2gal-apiosylrobinobioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-(2Gal-apiosylrobinobioside).

Structure

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

  Mrv0541 05061312392D          

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M  END

HMDB0041412
     RDKit          3D
Quercetin 3-(2Gal-apiosylrobinobioside)
 90 95  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061312392D          

 52 57  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
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 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
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 23 20  1  0  0  0  0
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 26 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
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 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 41 22  1  0  0  0  0
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 45 32  1  0  0  0  0
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 46 29  1  0  0  0  0
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 47 31  1  0  0  0  0
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 51 30  1  0  0  0  0
 52 27  1  0  0  0  0
 52 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041412

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3

> <INCHI_KEY>
UPVDFUGORYNXMW-UHFFFAOYSA-N

> <FORMULA>
C32H38O20

> <MOLECULAR_WEIGHT>
742.6321

> <EXACT_MASS>
742.195643656

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
70.25138684132675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-2.1452600349999993

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.450979435425513

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433959128944505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685847431135099

> <JCHEM_POLAR_SURFACE_AREA>
324.4400000000001

> <JCHEM_REFRACTIVITY>
166.81530000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041412
     RDKit          3D
Quercetin 3-(2Gal-apiosylrobinobioside)
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.9686    0.3089   -4.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.6824   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.2273   -3.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -0.6035   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.4004   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.6218   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.3766    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.8468   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.5731   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -1.6956   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -1.6285   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -1.9895    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -2.5194    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -2.6548    2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -3.2025    4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -3.6345    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -4.1840    5.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -3.5080    3.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -3.9341    3.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.9541    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -1.8628    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568   -1.4240   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -1.3202   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703   -0.8537   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8640   -0.7506   -2.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870   -0.4760   -3.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.5757   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -0.1879   -4.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -1.0449   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.1510   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.8026   -2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.0626    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    1.4812    1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.9538    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    2.5735    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    3.7746    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    4.2738    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    5.2951    2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    4.7372    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    5.8497    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    3.0280    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    3.1619    3.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.1499    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    0.9164    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.3543    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    0.8418    0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.3472   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    1.6482   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    0.3112   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    0.2115   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367   -0.8514   -2.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459   -0.7754   -3.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    1.3552   -4.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.1122   -5.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.2114   -5.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826   -1.6456   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.6514   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -2.3080   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -2.0862    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -2.2919    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    0.2040   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -2.3168    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -3.2779    4.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -4.4861    5.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -3.8401    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.8850    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4504   -1.6174    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804   -0.4054   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683   -0.1041   -3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.1632   -4.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.2294    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    1.0811    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    4.4663   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    3.6545   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    5.8768    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    5.0618    2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    3.9098    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    6.6976    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    2.8365    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    3.1962    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -1.0484    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.9635    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.7893    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    1.0934   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    0.0994   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    2.2383   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    1.2339   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892   -0.5099   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -1.8246   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794   -1.0973   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 30 11  1  0
 41 34  1  0
 20 13  1  0
 29 22  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 32 71  1  0
 34 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
 48 86  1  0
 49 87  1  0
 50 88  1  0
 51 89  1  0
 52 90  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.803  -4.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.003  -7.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.743  -4.764   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.773  -5.908   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.310  -5.083   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.063  -3.257   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.019  -6.813   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.497  -6.922   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3   11                                                       
CONECT    3    2   13                                                       
CONECT    4   11   14                                                       
CONECT    5   12   15                                                       
CONECT    6   12   16                                                       
CONECT    7   17   46                                                       
CONECT    8   32   33                                                       
CONECT    9   32   47                                                       
CONECT   10    1   19   48                                                  
CONECT   11    2    4   25                                                  
CONECT   12    5    6   34                                                  
CONECT   13    3   14   35                                                  
CONECT   14    4   13   36                                                  
CONECT   15    5   18   37                                                  
CONECT   16    6   18   49                                                  
CONECT   17    7   20   50                                                  
CONECT   18   15   16   21                                                  
CONECT   19   10   22   38                                                  
CONECT   20   17   23   39                                                  
CONECT   21   18   26   40                                                  
CONECT   22   19   24   41                                                  
CONECT   23   20   27   42                                                  
CONECT   24   22   29   43                                                  
CONECT   25   11   26   49                                                  
CONECT   26   21   25   51                                                  
CONECT   27   23   30   52                                                  
CONECT   28   31   32   44                                                  
CONECT   29   24   46   48                                                  
CONECT   30   27   50   51                                                  
CONECT   31   28   47   52                                                  
CONECT   32    8    9   28   45                                             
CONECT   33    8                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   28                                                            
CONECT   45   32                                                            
CONECT   46    7   29                                                       
CONECT   47    9   31                                                       
CONECT   48   10   29                                                       
CONECT   49   16   25                                                       
CONECT   50   17   30                                                       
CONECT   51   26   30                                                       
CONECT   52   27   31                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0041412
HETATM    1  C1  UNL     1       5.969   0.309  -4.878  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.642  -0.682  -3.805  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.500  -0.227  -3.125  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.553  -0.604  -1.785  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.346  -0.400  -1.172  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.899  -1.622  -0.626  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.610  -1.377   0.126  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.681  -0.847  -0.716  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.534  -0.573  -0.184  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.391  -1.696  -0.387  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.740  -1.628  -0.469  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.554  -1.989   0.556  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.121  -2.519   1.856  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.073  -2.655   2.871  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.737  -3.202   4.104  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.460  -3.634   4.382  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.103  -4.184   5.604  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.512  -3.508   3.395  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.220  -3.934   3.647  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.868  -2.954   2.158  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.875  -1.863   0.382  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.457  -1.424  -0.693  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.846  -1.320  -0.791  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.470  -0.854  -1.923  1.00  0.00           C  
HETATM   25  O8  UNL     1      -8.864  -0.751  -2.018  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.687  -0.476  -3.000  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.308  -0.576  -2.912  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.551  -0.188  -4.010  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.693  -1.045  -1.772  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.323  -1.151  -1.653  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.634  -0.803  -2.647  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.575   0.063   1.158  1.00  0.00           C  
HETATM   33  O11 UNL     1      -0.706   1.481   1.027  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.882   1.954   1.541  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.580   2.574   0.502  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.900   3.775   0.346  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.550   4.274   1.729  1.00  0.00           C  
HETATM   38  O13 UNL     1      -2.445   5.295   2.110  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.123   4.737   1.857  1.00  0.00           C  
HETATM   40  O14 UNL     1       0.118   5.850   1.047  1.00  0.00           O  
HETATM   41  C27 UNL     1      -1.783   3.028   2.565  1.00  0.00           C  
HETATM   42  O15 UNL     1      -3.042   3.162   3.170  1.00  0.00           O  
HETATM   43  C28 UNL     1       0.619  -0.150   2.017  1.00  0.00           C  
HETATM   44  O16 UNL     1       0.878   0.916   2.880  1.00  0.00           O  
HETATM   45  C29 UNL     1       1.892  -0.354   1.218  1.00  0.00           C  
HETATM   46  O17 UNL     1       2.379   0.842   0.707  1.00  0.00           O  
HETATM   47  C30 UNL     1       5.567   0.347  -1.139  1.00  0.00           C  
HETATM   48  O18 UNL     1       5.029   1.648  -1.256  1.00  0.00           O  
HETATM   49  C31 UNL     1       6.843   0.311  -1.916  1.00  0.00           C  
HETATM   50  O19 UNL     1       7.930   0.212  -1.038  1.00  0.00           O  
HETATM   51  C32 UNL     1       6.837  -0.851  -2.899  1.00  0.00           C  
HETATM   52  O20 UNL     1       8.046  -0.775  -3.601  1.00  0.00           O  
HETATM   53  H1  UNL     1       5.791   1.355  -4.601  1.00  0.00           H  
HETATM   54  H2  UNL     1       5.391   0.112  -5.810  1.00  0.00           H  
HETATM   55  H3  UNL     1       7.065   0.211  -5.115  1.00  0.00           H  
HETATM   56  H4  UNL     1       5.383  -1.646  -4.317  1.00  0.00           H  
HETATM   57  H5  UNL     1       4.923  -1.651  -1.693  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.754  -2.308  -1.487  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.664  -2.086   0.012  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.281  -2.292   0.661  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.032   0.204  -0.862  1.00  0.00           H  
HETATM   62  H10 UNL     1      -5.071  -2.317   2.652  1.00  0.00           H  
HETATM   63  H11 UNL     1      -4.518  -3.278   4.841  1.00  0.00           H  
HETATM   64  H12 UNL     1      -1.161  -4.486   5.756  1.00  0.00           H  
HETATM   65  H13 UNL     1       0.474  -3.840   2.920  1.00  0.00           H  
HETATM   66  H14 UNL     1      -1.099  -2.885   1.413  1.00  0.00           H  
HETATM   67  H15 UNL     1      -7.450  -1.617   0.048  1.00  0.00           H  
HETATM   68  H16 UNL     1      -9.280  -0.405  -2.862  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.168  -0.104  -3.905  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.990   0.163  -4.861  1.00  0.00           H  
HETATM   71  H19 UNL     1      -1.486  -0.229   1.678  1.00  0.00           H  
HETATM   72  H20 UNL     1      -2.462   1.081   1.947  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.630   4.466  -0.159  1.00  0.00           H  
HETATM   74  H22 UNL     1      -1.032   3.654  -0.313  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.535   5.877   1.291  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.038   5.062   2.905  1.00  0.00           H  
HETATM   77  H25 UNL     1       0.564   3.910   1.599  1.00  0.00           H  
HETATM   78  H26 UNL     1       0.033   6.698   1.552  1.00  0.00           H  
HETATM   79  H27 UNL     1      -1.008   2.836   3.311  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.724   3.196   2.438  1.00  0.00           H  
HETATM   81  H29 UNL     1       0.510  -1.048   2.663  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.862   0.964   3.104  1.00  0.00           H  
HETATM   83  H31 UNL     1       2.693  -0.789   1.850  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.866   1.093  -0.085  1.00  0.00           H  
HETATM   85  H33 UNL     1       5.689   0.099  -0.068  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.680   2.238  -0.770  1.00  0.00           H  
HETATM   87  H35 UNL     1       6.958   1.234  -2.512  1.00  0.00           H  
HETATM   88  H36 UNL     1       7.689  -0.510  -0.391  1.00  0.00           H  
HETATM   89  H37 UNL     1       6.832  -1.825  -2.370  1.00  0.00           H  
HETATM   90  H38 UNL     1       8.779  -1.097  -3.002  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   45   60
CONECT    8    9
CONECT    9   10   32   61
CONECT   10   11
CONECT   11   12   12   30
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   62
CONECT   15   16   16   63
CONECT   16   17   18
CONECT   17   64
CONECT   18   19   20   20
CONECT   19   65
CONECT   20   66
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   67
CONECT   24   25   26   26
CONECT   25   68
CONECT   26   27   69
CONECT   27   28   29   29
CONECT   28   70
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   43   71
CONECT   33   34
CONECT   34   35   41   72
CONECT   35   36
CONECT   36   37   73   74
CONECT   37   38   39   41
CONECT   38   75
CONECT   39   40   76   77
CONECT   40   78
CONECT   41   42   79
CONECT   42   80
CONECT   43   44   45   81
CONECT   44   82
CONECT   45   46   83
CONECT   46   84
CONECT   47   48   49   85
CONECT   48   86
CONECT   49   50   51   87
CONECT   50   88
CONECT   51   52   89
CONECT   52   90
END

HMDB0041412
     RDKit          3D
Quercetin 3-(2Gal-apiosylrobinobioside)
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.9686    0.3089   -4.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.6824   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.2273   -3.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -0.6035   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.4004   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.6218   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.3766    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.8468   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.5731   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -1.6956   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -1.6285   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -1.9895    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -2.5194    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -2.6548    2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -3.2025    4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -3.6345    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -4.1840    5.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -3.5080    3.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -3.9341    3.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.9541    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -1.8628    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568   -1.4240   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -1.3202   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703   -0.8537   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8640   -0.7506   -2.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870   -0.4760   -3.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.5757   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -0.1879   -4.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -1.0449   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.1510   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.8026   -2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.0626    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    1.4812    1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.9538    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    2.5735    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    3.7746    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    4.2738    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    5.2951    2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    4.7372    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    5.8497    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    3.0280    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    3.1619    3.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.1499    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    0.9164    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.3543    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    0.8418    0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.3472   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    1.6482   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    0.3112   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    0.2115   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367   -0.8514   -2.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459   -0.7754   -3.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    1.3552   -4.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.1122   -5.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.2114   -5.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826   -1.6456   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.6514   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -2.3080   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -2.0862    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -2.2919    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    0.2040   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -2.3168    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -3.2779    4.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -4.4861    5.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -3.8401    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.8850    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4504   -1.6174    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804   -0.4054   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683   -0.1041   -3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.1632   -4.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.2294    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    1.0811    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    4.4663   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    3.6545   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    5.8768    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    5.0618    2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    3.9098    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    6.6976    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    2.8365    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    3.1962    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -1.0484    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.9635    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.7893    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    1.0934   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    0.0994   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    2.2383   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    1.2339   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892   -0.5099   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -1.8246   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794   -1.0973   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₂₀

Average Molecular Weight

742.6321

Monoisotopic Molecular Weight

742.195643656

IUPAC Name

3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

165880-62-6

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3

InChI Key

UPVDFUGORYNXMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Tertiary alcohol
Tetrahydrofuran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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: HMDB0041412)
Cytoplasm (HMDB: HMDB0041412)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041412)

Source

Exogenous

Exogenous (HMDB: HMDB0041412)

Food

Food (HMDB: HMDB0041412)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0041412)
Poaceae (HMDB: HMDB0041412)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041412)

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	7.42 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-2.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.82 m³·mol⁻¹	ChemAxon
Polarizability	70.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	255.43	30932474
DeepCCS	[M-H]-	253.605	30932474
DeepCCS	[M-2H]-	286.847	30932474
DeepCCS	[M+Na]+	261.036	30932474
AllCCS	[M+H]+	250.3	32859911
AllCCS	[M+H-H2O]+	249.8	32859911
AllCCS	[M+NH4]+	250.6	32859911
AllCCS	[M+Na]+	250.7	32859911
AllCCS	[M-H]-	248.9	32859911
AllCCS	[M+Na-2H]-	252.4	32859911
AllCCS	[M+HCOO]-	256.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(2Gal-apiosylrobinobioside)	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	5826.9	Standard polar	33892256
Quercetin 3-(2Gal-apiosylrobinobioside)	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	5655.7	Standard non polar	33892256
Quercetin 3-(2Gal-apiosylrobinobioside)	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	6589.4	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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) 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-(2Gal-apiosylrobinobioside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 10V, Positive-QTOF	splash10-0udl-0329164600-fa0859f45c1a62a490eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 20V, Positive-QTOF	splash10-0udi-0239331000-bff214207fac25beff69	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 40V, Positive-QTOF	splash10-0zg0-2839210000-892da8425106d5b12371	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 10V, Positive-QTOF	splash10-0udl-0329164600-fa0859f45c1a62a490eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 20V, Positive-QTOF	splash10-0udi-0239331000-bff214207fac25beff69	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 40V, Positive-QTOF	splash10-0zg0-2839210000-892da8425106d5b12371	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 10V, Negative-QTOF	splash10-0gvp-2916144800-24da2b9ddf08b5bdd37f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 20V, Negative-QTOF	splash10-0udj-1916111100-39054721f3a92e10a0c1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 40V, Negative-QTOF	splash10-0uea-1924000000-492f479691d4d208c34a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 10V, Negative-QTOF	splash10-0gvp-2916144800-24da2b9ddf08b5bdd37f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 20V, Negative-QTOF	splash10-0udj-1916111100-39054721f3a92e10a0c1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 40V, Negative-QTOF	splash10-0uea-1924000000-492f479691d4d208c34a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 10V, Positive-QTOF	splash10-0udi-0009000200-19d9578b906d7517281b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 20V, Positive-QTOF	splash10-0udo-0009000900-8a9212391159dd12efb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 10V, Negative-QTOF	splash10-0006-0000000900-5a935b2249fcba97b74c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 20V, Negative-QTOF	splash10-0f6x-0005000900-41c9f5b454ca243335ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2Gal-apiosylrobinobioside) 40V, Negative-QTOF	splash10-0udi-0019000100-9255398f09b6a2cb23fa	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021357

KNApSAcK ID

C00005442

Chemspider ID

57487398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74332620

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 Quercetin 3-(2Gal-apiosylrobinobioside) (HMDB0041412)

MOL for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

3D MOL for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

3D SDF for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

3D-SDF for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

PDB for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

3D PDB for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

SMILES for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

INCHI for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

Structure for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

3D Structure for HMDB0041412 (Quercetin 3-(2Gal-apiosylrobinobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra