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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:03:28 UTC

Update Date

2021-09-24 03:03:28 UTC

HMDB ID

HMDB0303587

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Juglanin

Description

Juglanin 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. Based on a literature review very few articles have been published on Juglanin.

Structure

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

  Mrv1533007131513522D          

 34 37  0  0  1  0            999 V2000
    3.5724   -0.4125    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
    4.2868    0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2960   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -4.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -3.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -2.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  6  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 15 25  1  1  0  0  0
 26 16  2  0  0  0  0
 17 27  1  6  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30 19  1  0  0  0  0
 20 30  1  1  0  0  0
 13 31  1  1  0  0  0
 15 32  1  6  0  0  0
 17 33  1  1  0  0  0
 20 34  1  6  0  0  0
M  END

HMDB0303587
     RDKit          3D
Juglanin
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6141   -2.4374    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -1.7968    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.3952    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.2132    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.3574   -0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5895   -0.6896   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.1841    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9638   -0.6696   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -2.0653   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.3003    0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4086    1.7290    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.6089   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9226    1.8019   -1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.2759    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.7163    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    2.2249   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    3.5489   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    4.4528   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    5.7981   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    3.9674    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.6136    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -0.4770   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -1.7625   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -2.3802   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -3.7380   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -4.3499   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -4.4645    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -3.8588    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -4.6049    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -2.4908    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    0.1707   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -0.5957    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -0.3979   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.2963    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -2.3741    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.7122   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    1.8342    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    2.5218   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    0.9219   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    1.5345   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    3.8965   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    6.3555   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    4.6886    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.2643    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -1.7818   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8133   -4.5313    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -5.5542    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -5.6128    0.6070 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  5  1  0
 21 15  1  0
 30 23  1  0
  5 31  1  6
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 12 38  1  1
 13 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

  Mrv1533007131513522D          

 34 37  0  0  1  0            999 V2000
    3.5724   -0.4125    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
    4.2868    0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2960   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -4.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -3.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -2.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  6  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 15 25  1  1  0  0  0
 26 16  2  0  0  0  0
 17 27  1  6  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30 19  1  0  0  0  0
 20 30  1  1  0  0  0
 13 31  1  1  0  0  0
 15 32  1  6  0  0  0
 17 33  1  1  0  0  0
 20 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303587

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1

> <INCHI_KEY>
POQICXMTUPVZMX-UXYNSRGZSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.354

> <EXACT_MASS>
418.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12970458108802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.7890649676666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869707072865639

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372348512299275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
101.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
juglanin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303587
     RDKit          3D
Juglanin
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6141   -2.4374    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -1.7968    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.3952    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.2132    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.3574   -0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5895   -0.6896   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.1841    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9638   -0.6696   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -2.0653   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.3003    0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4086    1.7290    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.6089   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9226    1.8019   -1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.2759    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.7163    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    2.2249   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    3.5489   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    4.4528   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    5.7981   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    3.9674    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.6136    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -0.4770   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -1.7625   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -2.3802   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -3.7380   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -4.3499   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -4.4645    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -3.8588    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -4.6049    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -2.4908    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    0.1707   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -0.5957    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -0.3979   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.2963    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -2.3741    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.7122   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    1.8342    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    2.5218   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    0.9219   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    1.5345   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    3.8965   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    6.3555   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    4.6886    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.2643    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -1.7818   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8133   -4.5313    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -5.5542    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -5.6128    0.6070 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  5  1  0
 21 15  1  0
 30 23  1  0
  5 31  1  6
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 12 38  1  1
 13 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   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       3.660  -8.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   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       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105  -6.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.286  -9.643   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.010  -8.236   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.045  -5.049   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.089  -5.525   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       5.264  -8.362   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.626  -6.749   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.822  -4.004   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.963  -3.921   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   10   12                                                       
CONECT    7   13   21                                                       
CONECT    8    1    2   18                                                  
CONECT    9    3    4   22                                                  
CONECT   10    5    6   23                                                  
CONECT   11    5   14   24                                                  
CONECT   12    6   14   28                                                  
CONECT   13    7   15   29   31                                             
CONECT   14   11   12   16                                                  
CONECT   15   13   17   25   32                                             
CONECT   16   14   19   26                                                  
CONECT   17   15   20   27   33                                             
CONECT   18    8   19   28                                                  
CONECT   19   16   18   30                                                  
CONECT   20   17   29   30   34                                             
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   12   18                                                       
CONECT   29   13   20                                                       
CONECT   30   19   20                                                       
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
CONECT   34   20                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0303587
HETATM    1  O1  UNL     1       0.614  -2.437   0.809  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.409  -1.797   0.541  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.458  -0.395   0.490  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.764   0.213   0.760  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.642   0.357  -0.365  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.589  -0.690  -0.279  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.675  -0.184   0.396  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.964  -0.670  -0.267  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.948  -2.065  -0.204  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.608   1.300   0.443  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.409   1.729   1.742  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.410   1.609  -0.437  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.923   1.802  -1.747  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.609   0.276   0.194  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.733   1.716   0.128  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.880   2.225  -0.477  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.172   3.549  -0.585  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.261   4.453  -0.056  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.576   5.798  -0.177  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.125   3.967   0.544  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.849   2.614   0.643  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.662  -0.477  -0.043  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.693  -1.763  -0.016  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.899  -2.380  -0.294  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.982  -3.738  -0.278  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.191  -4.350  -0.556  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.868  -4.464   0.015  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.662  -3.859   0.293  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.518  -4.605   0.593  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.570  -2.491   0.278  1.00  0.00           C  
HETATM   31  H1  UNL     1       1.124   0.171  -1.327  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.725  -0.596   1.445  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.983  -0.398  -1.346  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.850  -0.296   0.266  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.346  -2.374   0.670  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.535   1.712  -0.001  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.320   1.834   2.158  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.930   2.522  -0.101  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.149   0.922  -2.162  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.625   1.534  -0.907  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.076   3.896  -1.064  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.287   6.356  -0.983  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.425   4.689   0.952  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.050   2.264   1.153  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.770  -1.782  -0.523  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.813  -4.531   0.237  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.873  -5.554   0.043  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.571  -5.613   0.607  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   14   14
CONECT    4    5
CONECT    5    6   12   31
CONECT    6    7
CONECT    7    8   10   32
CONECT    8    9   33   34
CONECT    9   35
CONECT   10   11   12   36
CONECT   11   37
CONECT   12   13   38
CONECT   13   39
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42
CONECT   20   21   21   43
CONECT   21   44
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   45
CONECT   25   26   27   27
CONECT   26   46
CONECT   27   28   47
CONECT   28   29   30   30
CONECT   29   48
END

HMDB0303587
     RDKit          3D
Juglanin
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6141   -2.4374    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -1.7968    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.3952    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.2132    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.3574   -0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5895   -0.6896   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.1841    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9638   -0.6696   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -2.0653   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.3003    0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4086    1.7290    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.6089   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9226    1.8019   -1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.2759    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.7163    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    2.2249   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    3.5489   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    4.4528   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    5.7981   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    3.9674    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.6136    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -0.4770   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -1.7625   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -2.3802   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -3.7380   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -4.3499   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -4.4645    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -3.8588    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -4.6049    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -2.4908    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    0.1707   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -0.5957    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -0.3979   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.2963    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -2.3741    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.7122   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    1.8342    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    2.5218   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    0.9219   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    1.5345   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    3.8965   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    6.3555   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    4.6886    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.2643    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -1.7818   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8133   -4.5313    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -5.5542    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -5.6128    0.6070 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  5  1  0
 21 15  1  0
 30 23  1  0
  5 31  1  6
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 12 38  1  1
 13 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol-3-O-alpha-L-arabinofuranoside	MeSH

Chemical Formula

C₂₀H₁₈O₁₀

Average Molecular Weight

418.354

Monoisotopic Molecular Weight

418.08999678

IUPAC Name

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

Traditional Name

juglanin

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1

InChI Key

POQICXMTUPVZMX-UXYNSRGZSA-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monosaccharide
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111839 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303587)

Food

Herb and spice

Herb

Fennel (FooDB: FOOD00082)
Sweet bay (FooDB: FOOD00097)

Nut

Common hazelnut (FooDB: FOOD00062)
Nuts (FooDB: FOOD00869)

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0303587)

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	0.99	ALOGPS
logP	0.79	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.33 m³·mol⁻¹	ChemAxon
Polarizability	40.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	195.608	32859911
AllCCS	[M+H-H2O]+	192.956	32859911
AllCCS	[M+Na]+	198.749	32859911
AllCCS	[M+NH4]+	198.05	32859911
AllCCS	[M-H]-	194.275	32859911
AllCCS	[M+Na-2H]-	194.207	32859911
AllCCS	[M+HCOO]-	194.286	32859911
DeepCCS	[M+H]+	184.382	30932474
DeepCCS	[M-H]-	181.986	30932474
DeepCCS	[M-2H]-	215.01	30932474
DeepCCS	[M+Na]+	190.294	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 - Juglanin 10V, Positive-QTOF	splash10-00kr-2190700000-8d856e931db0b1f33c92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 20V, Positive-QTOF	splash10-000i-0190000000-41d843268fdfa02a8243	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 40V, Positive-QTOF	splash10-05n0-4590000000-ab3b803d60e5ad78c96c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 10V, Negative-QTOF	splash10-014r-1073900000-87115581681c0be47696	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 20V, Negative-QTOF	splash10-000i-0191100000-9617699d05bb50c9e1db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 40V, Negative-QTOF	splash10-000l-2690000000-6eb75e0ee9eb1af73ab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 10V, Positive-QTOF	splash10-014i-0000900000-87e8193e02f5791868a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 20V, Positive-QTOF	splash10-014i-0000900000-f6aa202508e7c101fe80	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 40V, Positive-QTOF	splash10-0uxr-1911300000-d02a8e4312464a61d23c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 10V, Negative-QTOF	splash10-014i-0000900000-b74ea7c0c17556859bcc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 20V, Negative-QTOF	splash10-014i-0401900000-998a6208a11168f5ebce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juglanin 40V, Negative-QTOF	splash10-0frl-2911100000-a7f0e5bd84e1188ffe17	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

FDB016302

KNApSAcK ID

C00005132

Chemspider ID

10365524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318717

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 Juglanin (HMDB0303587)

MOL for HMDB0303587 (Juglanin)

3D MOL for HMDB0303587 (Juglanin)

3D SDF for HMDB0303587 (Juglanin)

3D-SDF for HMDB0303587 (Juglanin)

PDB for HMDB0303587 (Juglanin)

3D PDB for HMDB0303587 (Juglanin)

SMILES for HMDB0303587 (Juglanin)

INCHI for HMDB0303587 (Juglanin)

Structure for HMDB0303587 (Juglanin)

3D Structure for HMDB0303587 (Juglanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra