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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:51:11 UTC

Update Date

2021-09-24 04:51:11 UTC

HMDB ID

HMDB0303816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Myricetin 3-arabinofuranoside

Description

Myricetin 3-arabinofuranoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Myricetin 3-arabinofuranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Myricetin 3-arabinofuranoside can be found in american cranberry, black chokeberry, highbush blueberry, and lingonberry, which makes myricetin 3-arabinofuranoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241221532D          

 32 35  0  0  0  0            999 V2000
    1.7862   -3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0303816
     RDKit          3D
Myricetin 3-arabinofuranoside
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.8135    2.8805   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    2.2648   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.8891    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.2822    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.2364   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.4790   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.5404   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.4323    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.4905    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4001   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.8011   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.6423   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.4459   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.2513    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.1627    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.9550    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.3294    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -4.0684    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -3.9107    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -5.2829    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -3.1317    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -3.7907    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.7898    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    0.9304    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.1747    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.7374    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    4.0542   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    4.6522   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    4.7982   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    4.2402   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    5.0472   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    2.9007   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.2246   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.4893   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -2.2911    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4723    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -0.8516    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.0578   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.5203   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    1.1598   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5252   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -1.5435    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -5.0516    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -5.9147    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -3.3281    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -1.2240    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    2.1228    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    5.0507    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    5.8514   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    4.8689   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 23 15  1  0
 32 25  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
M  END


  Mrv0541 02241221532D          

 32 35  0  0  0  0            999 V2000
    1.7862   -3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303816

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2

> <INCHI_KEY>
OXJKSVCEIOYZQL-UHFFFAOYSA-N

> <FORMULA>
C20H18O12

> <MOLECULAR_WEIGHT>
450.3497

> <EXACT_MASS>
450.07982604

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.614765902601235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.18193432433333304

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.077438143996691

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092520351564

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
105.29389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303816
     RDKit          3D
Myricetin 3-arabinofuranoside
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.8135    2.8805   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    2.2648   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.8891    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.2822    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.2364   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.4790   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.5404   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.4323    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.4905    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4001   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.8011   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.6423   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.4459   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.2513    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.1627    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.9550    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.3294    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -4.0684    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -3.9107    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -5.2829    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -3.1317    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -3.7907    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.7898    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    0.9304    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.1747    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.7374    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    4.0542   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    4.6522   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    4.7982   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    4.2402   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    5.0472   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    2.9007   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.2246   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.4893   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -2.2911    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4723    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -0.8516    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.0578   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.5203   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    1.1598   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5252   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -1.5435    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -5.0516    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -5.9147    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -3.3281    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -1.2240    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    2.1228    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    5.0507    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    5.8514   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    4.8689   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 23 15  1  0
 32 25  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.334  -6.745   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.334  -5.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.003  -4.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.997  -2.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.331  -2.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.666  -2.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.666  -4.439   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.000  -5.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.997  -2.124   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.331   1.724   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.334   0.182   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.668  -0.587   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.668  -2.124   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.331  -2.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.998  -2.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.003  -0.587   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.671   0.185   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.668   1.724   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.000  -2.894   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.951   6.745   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.327   5.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.230   4.092   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.753   2.627   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.995   1.721   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.000   0.185   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.666  -0.585   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.666  -2.127   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.668  -2.897   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.673   5.339   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.772   4.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.247   2.625   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.709   2.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17                                                            
CONECT   19   13                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   17   25   27                                                  
CONECT   27    4   26   28                                                  
CONECT   28   15   27                                                       
CONECT   29   30                                                            
CONECT   30   22   29   31                                                  
CONECT   31   24   30   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303816
HETATM    1  O1  UNL     1       0.813   2.880  -0.239  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.235   2.265  -0.004  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.172   0.889   0.294  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.056   0.282   0.303  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.672  -0.236  -0.868  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.147  -1.479  -0.652  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.497  -1.540  -0.846  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.241  -1.432   0.467  1.00  0.00           C  
HETATM    9  O4  UNL     1       5.605  -1.490   0.309  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.830  -0.400  -1.780  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.526  -0.801  -3.063  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.845   0.642  -1.288  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.536   1.446  -2.375  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.337   0.251   0.549  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.413  -1.163   0.875  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.386  -1.955   1.270  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.533  -3.329   1.511  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.568  -4.068   1.911  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.754  -3.911   1.349  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.949  -5.283   1.580  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.836  -3.132   0.946  1.00  0.00           C  
HETATM   22  O9  UNL     1      -4.048  -3.791   0.802  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.659  -1.790   0.717  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.510   0.930   0.508  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.618   2.175   0.241  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.876   2.737   0.234  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.020   4.054  -0.045  1.00  0.00           C  
HETATM   28  O11 UNL     1      -5.290   4.652  -0.059  1.00  0.00           O  
HETATM   29  C18 UNL     1      -2.909   4.798  -0.315  1.00  0.00           C  
HETATM   30  C19 UNL     1      -1.609   4.240  -0.312  1.00  0.00           C  
HETATM   31  O12 UNL     1      -0.547   5.047  -0.591  1.00  0.00           O  
HETATM   32  C20 UNL     1      -1.450   2.901  -0.030  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.988  -0.225  -1.740  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.813  -2.489  -1.322  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.924  -2.291   1.095  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.969  -0.472   0.984  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.032  -0.852   0.958  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.878  -0.058  -1.675  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.870  -1.520  -3.075  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.318   1.160  -0.455  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.564   1.525  -2.546  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.581  -1.543   1.449  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.549  -5.052   2.103  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.242  -5.915   1.868  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.902  -3.328   0.515  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.524  -1.224   0.406  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.742   2.123   0.451  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.666   5.051   0.768  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.985   5.851  -0.541  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.390   4.869  -0.639  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   14   14
CONECT    4    5
CONECT    5    6   12   33
CONECT    6    7
CONECT    7    8   10   34
CONECT    8    9   35   36
CONECT    9   37
CONECT   10   11   12   38
CONECT   11   39
CONECT   12   13   40
CONECT   13   41
CONECT   14   15   24
CONECT   15   16   16   23
CONECT   16   17   42
CONECT   17   18   19   19
CONECT   18   43
CONECT   19   20   21
CONECT   20   44
CONECT   21   22   23   23
CONECT   22   45
CONECT   23   46
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   47
CONECT   27   28   29   29
CONECT   28   48
CONECT   29   30   49
CONECT   30   31   32   32
CONECT   31   50
END

HMDB0303816
     RDKit          3D
Myricetin 3-arabinofuranoside
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.8135    2.8805   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    2.2648   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.8891    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.2822    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.2364   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.4790   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.5404   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.4323    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.4905    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4001   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.8011   -3.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.6423   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.4459   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.2513    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.1627    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.9550    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.3294    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -4.0684    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -3.9107    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -5.2829    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -3.1317    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -3.7907    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.7898    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    0.9304    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.1747    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.7374    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    4.0542   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    4.6522   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    4.7982   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    4.2402   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    5.0472   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    2.9007   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.2246   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.4893   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -2.2911    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4723    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -0.8516    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.0578   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.5203   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    1.1598   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5252   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -1.5435    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -5.0516    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -5.9147    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -3.3281    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -1.2240    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    2.1228    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    5.0507    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    5.8514   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    4.8689   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 23 15  1  0
 32 25  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₂

Average Molecular Weight

450.3497

Monoisotopic Molecular Weight

450.07982604

IUPAC Name

3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2

InChI Key

OXJKSVCEIOYZQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Pyran
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

Not Available

Exogenous (HMDB: HMDB0303816)

Not Available

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	0.65	ALOGPS
logP	0.18	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.29 m³·mol⁻¹	ChemAxon
Polarizability	41.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	201.234	32859911
AllCCS	[M+H-H2O]+	198.743	32859911
AllCCS	[M+Na]+	204.18	32859911
AllCCS	[M+NH4]+	203.525	32859911
AllCCS	[M-H]-	198.668	32859911
AllCCS	[M+Na-2H]-	198.799	32859911
AllCCS	[M+HCOO]-	199.099	32859911
DeepCCS	[M+H]+	199.656	30932474
DeepCCS	[M-H]-	197.26	30932474
DeepCCS	[M-2H]-	230.144	30932474
DeepCCS	[M+Na]+	205.569	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1429 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1586.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	75.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	141.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	328.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	663.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	623.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	271.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1318.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	529.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	389.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	381.1 seconds	40023050

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 - Myricetin 3-arabinofuranoside 10V, Positive-QTOF	splash10-0gb9-1109600000-8ca2526b3fef2b11b6ed	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 20V, Positive-QTOF	splash10-014i-0109100000-3dfba4be8f07e78c543e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 40V, Positive-QTOF	splash10-0udi-3926000000-904ce78d0df9a64bc2d0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 10V, Negative-QTOF	splash10-00kb-1116900000-d522a184b85507b76d1d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 20V, Negative-QTOF	splash10-014j-0539200000-4aac4fb0f01e06dbe347	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 40V, Negative-QTOF	splash10-014r-2952000000-657b41333b6d86403807	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 10V, Positive-QTOF	splash10-0udi-0000900000-a8b862d11b424a74dae1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 20V, Positive-QTOF	splash10-0udi-0000900000-5794fb68ba4d07695a4d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 40V, Positive-QTOF	splash10-0udi-1910400000-0e3d9459af73c4d8e8a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 10V, Negative-QTOF	splash10-0002-0000900000-69a6df4817caa75dd562	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 20V, Negative-QTOF	splash10-0f6t-0300900000-3166238da89a5bb719d9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-arabinofuranoside 40V, Negative-QTOF	splash10-0udl-1910200000-f97ab6e612a5c24dd143	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

FDB021745

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14524429

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

Not Available

Showing metabocard for Myricetin 3-arabinofuranoside (HMDB0303816)

MOL for HMDB0303816 (Myricetin 3-arabinofuranoside)

3D MOL for HMDB0303816 (Myricetin 3-arabinofuranoside)

3D SDF for HMDB0303816 (Myricetin 3-arabinofuranoside)

3D-SDF for HMDB0303816 (Myricetin 3-arabinofuranoside)

PDB for HMDB0303816 (Myricetin 3-arabinofuranoside)

3D PDB for HMDB0303816 (Myricetin 3-arabinofuranoside)

SMILES for HMDB0303816 (Myricetin 3-arabinofuranoside)

INCHI for HMDB0303816 (Myricetin 3-arabinofuranoside)

Structure for HMDB0303816 (Myricetin 3-arabinofuranoside)

3D Structure for HMDB0303816 (Myricetin 3-arabinofuranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra