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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:45:42 UTC

Update Date

2021-09-24 10:45:42 UTC

HMDB ID

HMDB0304565

Secondary Accession Numbers

None

Metabolite Identification

Common Name

syringetin

Description

7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol, also known as chrysoeriol 7-O-rhamnosylglucoside, 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. 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol.

Structure

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


  Mrv1652308141918262D          

 43 47  0  0  1  0            999 V2000
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  4  3  2  0  0  0  0
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 28 42  1  0  0  0  0
 26 43  1  6  0  0  0
 27 43  1  1  0  0  0
M  END

HMDB0304565
     RDKit          3D
syringetin
 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308141918262D          

 43 47  0  0  1  0            999 V2000
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    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  6  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 17 13  2  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  1  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29  9  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 21 33  1  1  0  0  0
 22 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 25 37  1  6  0  0  0
 38  2  1  0  0  0  0
 38 17  1  0  0  0  0
 10 39  1  0  0  0  0
 27 39  1  0  0  0  0
 40 12  1  0  0  0  0
 28 40  1  1  0  0  0
 41 16  1  0  0  0  0
 41 18  1  0  0  0  0
 19 42  1  0  0  0  0
 28 42  1  0  0  0  0
 26 43  1  6  0  0  0
 27 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304565

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

> <INCHI_KEY>
LGOQXEQWOCSLEC-CYZBKYQRSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.549

> <EXACT_MASS>
608.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.90631204532424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.44297590433333345

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.20568123022033

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.308551131716057

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

> <JCHEM_POLAR_SURFACE_AREA>
234.2899999999999

> <JCHEM_REFRACTIVITY>
142.3911

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304565
     RDKit          3D
syringetin
 75 79  0  0  0  0  0  0  0  0999 V2000
    6.8951    3.1268   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    2.4477   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017    1.1598   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.4910   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -0.8128    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -1.4568    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775   -2.7355    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -3.3018    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -4.4588    1.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -2.5559    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -3.0521    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -4.3200    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -2.2723    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.9992   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.1531   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -0.4632   -0.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9849   -0.3579   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    0.9322   -2.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8265    1.1490   -3.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.2595   -4.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    1.9818   -1.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9146    3.2296   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.9321   -0.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2214    2.5840    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    0.4924    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6539    0.2823    0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.0113    1.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9036   -1.1917    1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -1.2418    0.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7497   -2.4835    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297   -0.0713    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4646   -0.0175   -0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504    1.2514    0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0766    2.2292    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    1.1436    1.9666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6452    0.9438    3.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -0.5269   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -1.2895    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641   -0.7935    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -1.3995    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   -0.7510    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664    0.5294    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007    1.1687    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    2.4678   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816    3.4399   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342    4.0140   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153    0.9719   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -3.3046    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -4.7174    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -2.6868    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.4615   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    1.1166   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.9569   -3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    2.1740   -4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.6617   -4.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.9472   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    3.7251   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    2.5078   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    3.4814    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    0.3738    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.0577    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -1.4304   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3168   -2.2965    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010   -3.3598    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -2.7441    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -0.1853    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0672    0.7618   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    1.4995   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9308    1.8078    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    2.0584    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    0.0412    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.4778   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242   -2.4075    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0513   -1.2506    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190    2.1236   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 39  6  1  0
 38 10  1  0
 25 16  1  0
 35 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  1
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 27 61  1  1
 29 62  1  6
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  1
 32 67  1  0
 33 68  1  6
 34 69  1  0
 35 70  1  1
 36 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   38                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5   11   17                                                       
CONECT    6   12   14                                                       
CONECT    7   12   18                                                       
CONECT    8   15   16                                                       
CONECT    9   19   29                                                       
CONECT   10    1   21   39                                                  
CONECT   11    3    5   16                                                  
CONECT   12    6    7   40                                                  
CONECT   13    4   17   30                                                  
CONECT   14    6   20   31                                                  
CONECT   15    8   20   32                                                  
CONECT   16    8   11   41                                                  
CONECT   17    5   13   38                                                  
CONECT   18    7   20   41                                                  
CONECT   19    9   22   42                                                  
CONECT   20   14   15   18                                                  
CONECT   21   10   23   33                                                  
CONECT   22   19   24   34                                                  
CONECT   23   21   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   28   43                                                  
CONECT   27   25   39   43                                                  
CONECT   28   26   40   42                                                  
CONECT   29    9                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38    2   17                                                       
CONECT   39   10   27                                                       
CONECT   40   12   28                                                       
CONECT   41   16   18                                                       
CONECT   42   19   28                                                       
CONECT   43   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0304565
HETATM    1  C1  UNL     1       6.895   3.127  -1.119  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.075   2.448  -0.732  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.002   1.160  -0.241  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.824   0.491  -0.108  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.749  -0.813   0.388  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.431  -1.457   0.498  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.277  -2.735   0.976  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.023  -3.302   1.062  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.832  -4.459   1.488  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.920  -2.556   0.657  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.650  -3.052   0.714  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.419  -4.320   1.180  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.596  -2.272   0.302  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.746  -0.999  -0.174  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.226  -0.153  -0.604  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.579  -0.463  -0.627  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.985  -0.358  -1.959  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.225   0.932  -2.357  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.827   1.149  -3.823  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.601   0.259  -4.575  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.544   1.982  -1.550  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.915   3.230  -2.084  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.072   1.932  -0.140  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.221   2.584   0.756  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.318   0.492   0.271  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.654   0.282   0.371  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.171  -0.011   1.587  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.904  -1.192   1.632  1.00  0.00           O  
HETATM   29  C19 UNL     1      -5.909  -1.242   0.683  1.00  0.00           C  
HETATM   30  C20 UNL     1      -6.750  -2.484   1.013  1.00  0.00           C  
HETATM   31  C21 UNL     1      -6.830  -0.071   0.697  1.00  0.00           C  
HETATM   32  O11 UNL     1      -7.465  -0.017  -0.565  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.150   1.251   0.890  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.077   2.229   1.162  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.113   1.144   1.967  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.645   0.944   3.230  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.066  -0.527  -0.217  1.00  0.00           C  
HETATM   38  C25 UNL     1       3.142  -1.289   0.191  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.364  -0.794   0.129  1.00  0.00           O  
HETATM   40  C26 UNL     1       7.931  -1.399   0.740  1.00  0.00           C  
HETATM   41  C27 UNL     1       9.153  -0.751   0.619  1.00  0.00           C  
HETATM   42  C28 UNL     1       9.166   0.529   0.125  1.00  0.00           C  
HETATM   43  O15 UNL     1      10.401   1.169   0.009  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.252   2.468  -1.750  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.282   3.440  -0.250  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.134   4.014  -1.759  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.915   0.972  -0.390  1.00  0.00           H  
HETATM   48  H5  UNL     1       6.159  -3.305   1.288  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.481  -4.717   1.234  1.00  0.00           H  
HETATM   50  H7  UNL     1      -0.397  -2.687   0.357  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.748  -1.462  -0.259  1.00  0.00           H  
HETATM   52  H9  UNL     1      -3.321   1.117  -2.301  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.734   0.957  -3.948  1.00  0.00           H  
HETATM   54  H11 UNL     1      -2.083   2.174  -4.103  1.00  0.00           H  
HETATM   55  H12 UNL     1      -2.498  -0.662  -4.222  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.441   1.947  -1.609  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.166   3.725  -2.456  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.026   2.508  -0.125  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.546   3.481   0.998  1.00  0.00           H  
HETATM   60  H17 UNL     1      -1.871   0.374   1.285  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.447  -0.058   2.419  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.462  -1.430  -0.300  1.00  0.00           H  
HETATM   63  H20 UNL     1      -7.317  -2.296   1.971  1.00  0.00           H  
HETATM   64  H21 UNL     1      -6.101  -3.360   1.218  1.00  0.00           H  
HETATM   65  H22 UNL     1      -7.418  -2.744   0.182  1.00  0.00           H  
HETATM   66  H23 UNL     1      -7.607  -0.185   1.497  1.00  0.00           H  
HETATM   67  H24 UNL     1      -8.067   0.762  -0.578  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.625   1.499  -0.054  1.00  0.00           H  
HETATM   69  H26 UNL     1      -7.931   1.808   1.400  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.486   2.058   1.932  1.00  0.00           H  
HETATM   71  H28 UNL     1      -6.053   0.041   3.243  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.248   0.478  -0.586  1.00  0.00           H  
HETATM   73  H30 UNL     1       7.924  -2.408   1.129  1.00  0.00           H  
HETATM   74  H31 UNL     1      10.051  -1.251   0.907  1.00  0.00           H  
HETATM   75  H32 UNL     1      10.419   2.124  -0.358  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6   40   40
CONECT    6    7    7   39
CONECT    7    8   48
CONECT    8    9    9   10
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   12   49
CONECT   13   14   14   50
CONECT   14   15   37
CONECT   15   16
CONECT   16   17   25   51
CONECT   17   18
CONECT   18   19   21   52
CONECT   19   20   53   54
CONECT   20   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   25   58
CONECT   24   59
CONECT   25   26   60
CONECT   26   27
CONECT   27   28   35   61
CONECT   28   29
CONECT   29   30   31   62
CONECT   30   63   64   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   35   68
CONECT   34   69
CONECT   35   36   70
CONECT   36   71
CONECT   37   38   38   72
CONECT   38   39
CONECT   40   41   73
CONECT   41   42   42   74
CONECT   42   43
CONECT   43   75
END

HMDB0304565
     RDKit          3D
syringetin
 75 79  0  0  0  0  0  0  0  0999 V2000
    6.8951    3.1268   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    2.4477   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017    1.1598   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.4910   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -0.8128    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -1.4568    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775   -2.7355    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -3.3018    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -4.4588    1.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -2.5559    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -3.0521    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -4.3200    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -2.2723    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.9992   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.1531   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -0.4632   -0.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9849   -0.3579   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    0.9322   -2.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8265    1.1490   -3.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.2595   -4.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    1.9818   -1.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9146    3.2296   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.9321   -0.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2214    2.5840    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    0.4924    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6539    0.2823    0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.0113    1.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9036   -1.1917    1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -1.2418    0.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7497   -2.4835    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297   -0.0713    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4646   -0.0175   -0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504    1.2514    0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0766    2.2292    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    1.1436    1.9666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6452    0.9438    3.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -0.5269   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -1.2895    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641   -0.7935    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -1.3995    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   -0.7510    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664    0.5294    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007    1.1687    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    2.4678   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816    3.4399   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342    4.0140   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153    0.9719   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -3.3046    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -4.7174    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -2.6868    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.4615   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    1.1166   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.9569   -3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    2.1740   -4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.6617   -4.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.9472   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    3.7251   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    2.5078   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    3.4814    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    0.3738    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.0577    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -1.4304   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3168   -2.2965    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010   -3.3598    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -2.7441    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -0.1853    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0672    0.7618   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    1.4995   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9308    1.8078    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    2.0584    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    0.0412    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.4778   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242   -2.4075    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0513   -1.2506    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190    2.1236   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 39  6  1  0
 38 10  1  0
 25 16  1  0
 35 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  1
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 27 61  1  1
 29 62  1  6
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  1
 32 67  1  0
 33 68  1  6
 34 69  1  0
 35 70  1  1
 36 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chrysoeriol 7-O-rhamnosylglucoside	ChEBI
7-O-[a-L-Rhamnosyl-(1->2)-b-D-glucosyl]chrysoeriol	Generator
7-O-[Α-L-rhamnosyl-(1->2)-β-D-glucosyl]chrysoeriol	Generator

Chemical Formula

C₂₈H₃₂O₁₅

Average Molecular Weight

608.549

Monoisotopic Molecular Weight

608.17412033

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChI Key

LGOQXEQWOCSLEC-CYZBKYQRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:75523 )
dihydroxyflavone (CHEBI:75523 )
monomethoxyflavone (CHEBI:75523 )
glycosyloxyflavone (CHEBI:75523 )

Ontology

Not Available

Red wine (FooDB: FOOD00911)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.09	ALOGPS
logP	-0.44	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.39 m³·mol⁻¹	ChemAxon
Polarizability	59.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	234.077	32859911
AllCCS	[M+H-H2O]+	232.862	32859911
AllCCS	[M+Na]+	235.473	32859911
AllCCS	[M+NH4]+	235.167	32859911
AllCCS	[M-H]-	228.63	32859911
AllCCS	[M+Na-2H]-	230.999	32859911
AllCCS	[M+HCOO]-	233.738	32859911
DeepCCS	[M+H]+	231.153	30932474
DeepCCS	[M-H]-	229.429	30932474
DeepCCS	[M-2H]-	263.462	30932474
DeepCCS	[M+Na]+	237.482	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - syringetin 10V, Positive-QTOF	splash10-0zfr-0009004000-c88017b72347d297ba20	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - syringetin 20V, Positive-QTOF	splash10-0xr0-0009901000-d9c6ddfbca2afaa64705	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - syringetin 40V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - syringetin 10V, Negative-QTOF	splash10-0a4i-0000109000-e979e9b15eff8279cede	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - syringetin 20V, Negative-QTOF	splash10-0bta-0050709000-2cfb3cd2ffe59c5559df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - syringetin 40V, Negative-QTOF	splash10-0002-0090001000-b23e8cd66ecab9961ee6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093505

KNApSAcK ID

Not Available

Chemspider ID

23339264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44593486

PDB ID

Not Available

ChEBI ID

75523

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 syringetin (HMDB0304565)

MOL for HMDB0304565 (syringetin)

3D MOL for HMDB0304565 (syringetin)

3D SDF for HMDB0304565 (syringetin)

3D-SDF for HMDB0304565 (syringetin)

PDB for HMDB0304565 (syringetin)

3D PDB for HMDB0304565 (syringetin)

SMILES for HMDB0304565 (syringetin)

INCHI for HMDB0304565 (syringetin)

Structure for HMDB0304565 (syringetin)

3D Structure for HMDB0304565 (syringetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra