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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:23:51 UTC

Update Date

2021-09-26 23:05:06 UTC

HMDB ID

HMDB0252486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fraxin

Description

7-hydroxy-6-methoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. 7-hydroxy-6-methoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fraxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fraxin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241510132D          

 26 28  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0252486
     RDKit          3D
Fraxin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.8350    3.3112   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    2.9028   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.6293   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    0.7661    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.5133    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -1.3933    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -2.6506    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.9692    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -4.1437    1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -2.1243    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.9166   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.0308   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.4562   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2769   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    0.4876   -1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.9715   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.2648   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.7455    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    0.0452    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.2197    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.3714    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.6659   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.6194   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.4154   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    1.2250   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    2.1160   -1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    4.3106   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    2.6315   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    3.3692    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.0149    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -1.0693    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -3.3642    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.2310    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.9409    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    2.0581   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    0.3645   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    1.3066   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.1975    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    1.0588    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -2.0786    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -2.6206   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -2.0650    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -3.3230   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    1.8994   -2.1641 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 25  3  1  0
 11  5  2  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

  Mrv1533004241510132D          

 26 28  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252486

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3

> <INCHI_KEY>
CRSFLLTWRCYNNX-UHFFFAOYSA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.31

> <EXACT_MASS>
370.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1963276905056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-6-methoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.249510387

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200072099888274

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.622924062744247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662585243

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
84.11800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-methoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252486
     RDKit          3D
Fraxin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.8350    3.3112   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    2.9028   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.6293   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    0.7661    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.5133    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -1.3933    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -2.6506    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.9692    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -4.1437    1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -2.1243    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.9166   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.0308   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.4562   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2769   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    0.4876   -1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.9715   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.2648   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.7455    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    0.0452    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.2197    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.3714    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.6659   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.6194   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.4154   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    1.2250   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    2.1160   -1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    4.3106   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    2.6315   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    3.3692    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.0149    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -1.0693    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -3.3642    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.2310    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.9409    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    2.0581   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    0.3645   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    1.3066   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.1975    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    1.0588    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -2.0786    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -2.6206   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -2.0650    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -3.3230   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    1.8994   -2.1641 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 25  3  1  0
 11  5  2  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
CONECT   25   12    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252486
HETATM    1  C1  UNL     1      -4.835   3.311  -0.485  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.559   2.903  -0.931  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.069   1.629  -0.652  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.842   0.766   0.067  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.345  -0.513   0.346  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.126  -1.393   1.075  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.651  -2.651   1.355  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.398  -2.969   0.884  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.985  -4.144   1.160  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.677  -2.124   0.197  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.112  -0.917  -0.082  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.320  -0.031  -0.819  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.075  -0.456  -1.243  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.077  -0.277  -0.460  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.040   0.488  -1.094  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.962   0.972  -0.173  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.272   1.265  -0.886  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.196   1.745   0.015  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.144   0.045   0.999  1.00  0.00           C  
HETATM   20  O7  UNL     1       4.390   0.220   1.605  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.072  -1.371   0.516  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.067  -1.666  -0.402  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.707  -1.619  -0.085  1.00  0.00           C  
HETATM   24  O9  UNL     1       1.882  -2.415  -1.202  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.821   1.225  -1.086  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.047   2.116  -1.816  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.043   4.311  -0.945  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.631   2.631  -0.882  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.879   3.369   0.631  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.837   1.015   0.443  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.096  -1.069   1.408  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.244  -3.364   1.927  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.785   0.231   0.476  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.593   1.941   0.214  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.034   2.058  -1.643  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.676   0.365  -1.388  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.071   1.307  -0.051  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.365   0.198   1.766  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.311   1.059   2.154  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.173  -2.079   1.389  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.354  -2.621  -0.376  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.037  -2.065   0.668  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.521  -3.323  -0.965  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.137   1.899  -2.164  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   11   11
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   25   25
CONECT   13   14
CONECT   14   15   23   33
CONECT   15   16
CONECT   16   17   19   34
CONECT   17   18   35   36
CONECT   18   37
CONECT   19   20   21   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   43
CONECT   25   26
CONECT   26   44
END

HMDB0252486
     RDKit          3D
Fraxin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.8350    3.3112   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    2.9028   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.6293   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    0.7661    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.5133    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -1.3933    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -2.6506    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.9692    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -4.1437    1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -2.1243    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.9166   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.0308   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.4562   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2769   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    0.4876   -1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.9715   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.2648   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.7455    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    0.0452    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.2197    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.3714    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.6659   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.6194   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.4154   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    1.2250   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    2.1160   -1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    4.3106   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    2.6315   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    3.3692    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.0149    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -1.0693    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -3.3642    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.2310    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.9409    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    2.0581   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    0.3645   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    1.3066   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.1975    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    1.0588    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -2.0786    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -2.6206   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -2.0650    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -3.3230   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    1.8994   -2.1641 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 25  3  1  0
 11  5  2  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₈O₁₀

Average Molecular Weight

370.31

Monoisotopic Molecular Weight

370.08999678

IUPAC Name

7-hydroxy-6-methoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

Traditional Name

7-hydroxy-6-methoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(OC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1O

InChI Identifier

InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3

InChI Key

CRSFLLTWRCYNNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-8-o-glycoside
Phenolic glycoside
7-hydroxycoumarin
Hexose monosaccharide
Hydroxycoumarin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-0.66	ALOGPS
logP	-1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.12 m³·mol⁻¹	ChemAxon
Polarizability	34.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	180.286	30932474
DeepCCS	[M-H]-	177.928	30932474
DeepCCS	[M-2H]-	212.172	30932474
DeepCCS	[M+Na]+	187.421	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	180.2	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	179.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fraxin	COC1=CC2=C(OC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1O	4318.8	Standard polar	33892256
Fraxin	COC1=CC2=C(OC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1O	3254.4	Standard non polar	33892256
Fraxin	COC1=CC2=C(OC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1O	3463.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-9236000000-fa9694781eae7b516cc4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fraxin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fraxin 10V, Positive-QTOF	splash10-0a4i-0090000000-5621e0e14d258d7ac6a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fraxin 20V, Positive-QTOF	splash10-0a4i-0890000000-2877e960eb3e58390003	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fraxin 40V, Positive-QTOF	splash10-0a4j-5390000000-e1236f7d5370aee0f1be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fraxin 10V, Negative-QTOF	splash10-014i-0009000000-6a99d979480e23790c67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fraxin 20V, Negative-QTOF	splash10-05p7-1978000000-d10c80b59842c3fd00aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fraxin 40V, Negative-QTOF	splash10-004l-0900000000-25a2311c36456e282f40	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

5909448

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Fraxin (HMDB0252486)

MOL for HMDB0252486 (Fraxin)

3D MOL for HMDB0252486 (Fraxin)

3D SDF for HMDB0252486 (Fraxin)

3D-SDF for HMDB0252486 (Fraxin)

PDB for HMDB0252486 (Fraxin)

3D PDB for HMDB0252486 (Fraxin)

SMILES for HMDB0252486 (Fraxin)

INCHI for HMDB0252486 (Fraxin)

Structure for HMDB0252486 (Fraxin)

3D Structure for HMDB0252486 (Fraxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra