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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:49:18 UTC

Update Date

2021-09-26 23:08:30 UTC

HMDB ID

HMDB0254487

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mesuol

Description

Mesuol, also known as 4-phenylcoumarin, belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Thus, mesuol is considered to be a flavonoid lipid molecule. Mesuol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mesuol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mesuol 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


  Mrv1533004241517352D          

 29 31  0  0  0  0            999 V2000
   -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 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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    0.0000    0.0000 O   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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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 O   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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0254487
     RDKit          3D
Mesuol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1732    0.8644    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.1127   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.3865   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.7625    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.6383    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.3875    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.8327    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.9072    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.0362    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    2.3326   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    2.5022   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    3.5384   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    4.7624   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    3.5087   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.0626    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.0243   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.3111    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -2.4038    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -2.3560    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.7664    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.7311    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   -2.2777   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -2.8659   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -2.9032   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -3.6249    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -3.7114    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -4.8170    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6343    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.4579    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    0.6674    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.8022    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.9282    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -0.2976   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.4736   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.2738   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -1.4899   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.1704    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.6286    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.8543    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    3.7535    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    5.6836   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    4.8190   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    4.5572   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.9023   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    4.1828   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    2.5046   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    0.6677   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.3181    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.2685    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584   -2.2465   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -3.2959   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -3.3678   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.4787    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  6  1  0
 29 17  2  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv1533004241517352D          

 29 31  0  0  0  0            999 V2000
   -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 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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    0.0000    0.0000 O   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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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 O   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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254487

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3

> <INCHI_KEY>
IWUNXYBEJCJQHB-UHFFFAOYSA-N

> <FORMULA>
C24H24O5

> <MOLECULAR_WEIGHT>
392.451

> <EXACT_MASS>
392.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30030947252474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-4-phenyl-2H-chromen-2-one

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
6.439164193

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.127542415183548

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.954901428781388

> <JCHEM_PKA_STRONGEST_BASIC>
-6.205353990538698

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
122.9101

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesuol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254487
     RDKit          3D
Mesuol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1732    0.8644    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.1127   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.3865   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.7625    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.6383    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.3875    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.8327    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.9072    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.0362    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    2.3326   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    2.5022   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    3.5384   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    4.7624   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    3.5087   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.0626    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.0243   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.3111    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -2.4038    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -2.3560    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.7664    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.7311    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   -2.2777   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -2.8659   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -2.9032   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -3.6249    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -3.7114    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -4.8170    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6343    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.4579    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    0.6674    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.8022    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.9282    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -0.2976   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.4736   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.2738   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -1.4899   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.1704    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.6286    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.8543    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    3.7535    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    5.6836   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    4.8190   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    4.5572   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.9023   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    4.1828   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    2.5046   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    0.6677   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.3181    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.2685    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584   -2.2465   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -3.2959   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -3.3678   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.4787    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  6  1  0
 29 17  2  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   28                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   20   15   28                                                  
CONECT   28   27    6   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0254487
HETATM    1  C1  UNL     1       5.173   0.864   0.809  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.572  -0.113  -0.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.274  -0.386  -1.403  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.478  -0.762   0.145  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.651  -0.638   1.346  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.240  -0.388   0.909  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.751   0.833   0.524  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.617   1.907   0.584  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.559   1.036   0.085  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.037   2.333  -0.339  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.239   2.502  -0.714  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.182   3.538  -0.374  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.071   4.762  -0.732  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.851   3.509  -1.483  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.419  -0.063   0.041  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.692   0.024  -0.365  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.942  -1.311   0.431  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.774  -2.404   0.390  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.183  -2.356   0.020  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.123  -1.766   0.836  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.468  -1.731   0.455  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.899  -2.278  -0.736  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.954  -2.866  -1.547  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.610  -2.903  -1.171  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.214  -3.625   0.793  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.080  -3.711   1.200  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.541  -4.817   1.551  1.00  0.00           O  
HETATM   28  O5  UNL     1       0.808  -2.634   1.214  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.351  -1.458   0.850  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.289   0.667   0.830  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.785   0.802   1.840  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.005   1.928   0.461  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.562  -0.298  -2.252  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.566  -1.474  -1.329  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.140   0.274  -1.465  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.108  -1.490  -0.613  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.951   0.170   2.045  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.664  -1.629   1.864  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.547   1.854   0.894  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.342   3.753   0.570  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.682   5.684  -0.296  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.104   4.819  -1.829  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.088   4.557  -0.320  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.838   3.902  -1.192  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.547   4.183  -2.348  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.926   2.505  -1.933  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.328   0.668  -0.687  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.852  -1.318   1.785  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.214  -1.268   1.094  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.958  -2.246  -1.027  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.300  -3.296  -2.482  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.876  -3.368  -1.819  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.891  -4.479   0.752  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   29
CONECT    7    8    9
CONECT    8   39
CONECT    9   10   15   15
CONECT   10   11   11   12
CONECT   12   13   14   40
CONECT   13   41   42   43
CONECT   14   44   45   46
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   29   29
CONECT   18   19   25   25
CONECT   19   20   20   24
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   52
CONECT   25   26   53
CONECT   26   27   27   28
CONECT   28   29
END

HMDB0254487
     RDKit          3D
Mesuol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1732    0.8644    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.1127   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.3865   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.7625    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.6383    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.3875    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.8327    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.9072    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.0362    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    2.3326   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    2.5022   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    3.5384   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    4.7624   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    3.5087   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.0626    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.0243   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.3111    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -2.4038    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -2.3560    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.7664    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.7311    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   -2.2777   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -2.8659   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -2.9032   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -3.6249    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -3.7114    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -4.8170    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6343    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.4579    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    0.6674    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.8022    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.9282    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -0.2976   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.4736   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.2738   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -1.4899   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.1704    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.6286    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.8543    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    3.7535    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    5.6836   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    4.8190   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    4.5572   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.9023   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    4.1828   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    2.5046   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    0.6677   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.3181    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.2685    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584   -2.2465   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -3.2959   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -3.3678   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.4787    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  6  1  0
 29 17  2  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Phenylcoumarin	MeSH

Chemical Formula

C₂₄H₂₄O₅

Average Molecular Weight

392.451

Monoisotopic Molecular Weight

392.162373873

IUPAC Name

5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-4-phenyl-2H-chromen-2-one

Traditional Name

mesuol

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O

InChI Identifier

InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3

InChI Key

IWUNXYBEJCJQHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
4-phenylcoumarin
7-hydroxycoumarin
Hydroxycoumarin
Coumarin
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Neoflavonoids (LMPK12100019 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.76	ALOGPS
logP	6.44	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.91 m³·mol⁻¹	ChemAxon
Polarizability	42.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	195.829	30932474
DeepCCS	[M-H]-	193.471	30932474
DeepCCS	[M-2H]-	227.406	30932474
DeepCCS	[M+Na]+	202.491	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mesuol	CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O	3987.9	Standard polar	33892256
Mesuol	CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O	2833.8	Standard non polar	33892256
Mesuol	CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O	3193.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zov-1109000000-62e72717de524b8352cf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesuol GC-MS (TBDMS_2_1) - 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 - Mesuol 10V, Positive-QTOF	splash10-0006-0009000000-4cc08a626cc50f64f01d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesuol 20V, Positive-QTOF	splash10-0006-0019000000-a2c49509a901d3dff964	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesuol 40V, Positive-QTOF	splash10-0005-1094000000-8a99ef34d0f2afcc1bdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesuol 10V, Negative-QTOF	splash10-0006-0009000000-163f84c1fe290a9d7e8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesuol 20V, Negative-QTOF	splash10-0006-0019000000-8bc041689a6821f4bd8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesuol 40V, Negative-QTOF	splash10-0r29-2398000000-3b5c411bf50bd59235be	2021-10-12	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

5277586

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 Mesuol (HMDB0254487)

MOL for HMDB0254487 (Mesuol)

3D MOL for HMDB0254487 (Mesuol)

3D SDF for HMDB0254487 (Mesuol)

3D-SDF for HMDB0254487 (Mesuol)

PDB for HMDB0254487 (Mesuol)

3D PDB for HMDB0254487 (Mesuol)

SMILES for HMDB0254487 (Mesuol)

INCHI for HMDB0254487 (Mesuol)

Structure for HMDB0254487 (Mesuol)

3D Structure for HMDB0254487 (Mesuol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra