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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:22 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037335

Secondary Accession Numbers

HMDB37335

Metabolite Identification

Common Name

Sudachitin

Description

Sudachitin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, sudachitin is considered to be a flavonoid. Sudachitin has been detected, but not quantified in, a few different foods, such as citrus, mandarin orange (clementine, tangerine), and peppermints (Mentha X piperita). This could make sudachitin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sudachitin.

Structure

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


  Mrv0541 05061309432D          

 26 28  0  0  0  0            999 V2000
   -5.0013    1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -1.4289    0.8250    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
    0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0037335
     RDKit          3D
Sudachitin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.6529    0.9594   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.1766   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.2885    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.0705   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.3054    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.0614   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.8237   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    1.1901   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.8866   -2.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    0.7423   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.0330   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.7882   -2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.5390   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    0.8321   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.9656   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -0.2124    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.7151    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -0.5273    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.2930    1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.6992    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.0301    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.3453    0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.0841    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.4438    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -1.0481    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.4048    1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    1.0933   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.4043   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    1.9317   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.6822   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.1887   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    2.2234   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861    2.5768   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    2.6364   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    1.6644   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -1.2718    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.0444    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -3.2219    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -2.9951    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3995    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.0489    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -1.0911    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END


  Mrv0541 05061309432D          

 26 28  0  0  0  0            999 V2000
   -5.0013    1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -1.4289    0.8250    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
    0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037335

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

> <INCHI_KEY>
XRHHDQSPFPQKMS-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41289366202915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.2336753366666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.169490144896795

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.627880122242219

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240486038505051

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.3035

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sudachitin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037335
     RDKit          3D
Sudachitin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.6529    0.9594   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.1766   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.2885    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.0705   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.3054    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.0614   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.8237   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    1.1901   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.8866   -2.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    0.7423   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.0330   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.7882   -2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.5390   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    0.8321   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.9656   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -0.2124    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.7151    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -0.5273    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.2930    1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.6992    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.0301    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.3453    0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.0841    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.4438    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -1.0481    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.4048    1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    1.0933   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.4043   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    1.9317   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.6822   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.1887   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    2.2234   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861    2.5768   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    2.6364   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    1.6644   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -1.2718    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.0444    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -3.2219    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -2.9951    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3995    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.0489    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -1.0911    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   12                                                       
CONECT    7   10   11                                                       
CONECT    8    4    6   11                                                  
CONECT    9    5   12   19                                                  
CONECT   10    7   13   20                                                  
CONECT   11    7    8   26                                                  
CONECT   12    6    9   23                                                  
CONECT   13   10   14   16                                                  
CONECT   14   13   17   21                                                  
CONECT   15   17   18   22                                                  
CONECT   16   13   18   26                                                  
CONECT   17   14   15   24                                                  
CONECT   18   15   16   25                                                  
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   12                                                       
CONECT   24    2   17                                                       
CONECT   25    3   18                                                       
CONECT   26   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0037335
HETATM    1  C1  UNL     1       5.653   0.959  -1.526  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.729   0.177  -0.369  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.635  -0.289   0.333  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.383   0.070  -0.181  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.199  -0.305   0.390  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.883   0.061  -0.135  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.735   0.824  -1.261  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.512   1.190  -1.787  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.582   1.887  -2.816  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.623   0.742  -1.110  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.902   1.033  -1.523  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.150   1.788  -2.637  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.985   0.539  -0.779  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.281   0.832  -1.195  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.979   1.966  -0.764  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.738  -0.212   0.330  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.814  -0.715   1.087  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.479  -0.527   0.779  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.237  -1.293   1.909  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.127  -2.699   1.762  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.408  -0.030   0.030  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.218  -0.345   0.481  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.305  -1.084   1.541  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.527  -1.444   2.057  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.708  -1.048   1.456  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.949  -1.405   1.967  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.601   1.093  -2.042  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.985   0.404  -2.248  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.149   1.932  -1.346  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.334   0.682  -1.085  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.593   1.189  -1.812  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.599   2.223  -3.288  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.386   2.577  -1.588  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.369   2.636  -0.134  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.853   1.664  -0.137  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.642  -1.272   1.909  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.186  -3.044   2.243  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.970  -3.222   2.240  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.113  -2.995   0.675  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.379  -1.399   2.019  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.623  -2.049   2.951  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.781  -1.091   1.493  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   23   23
CONECT    6    7    7   22
CONECT    7    8   31
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   33   34   35
CONECT   16   17   18
CONECT   17   36
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   37   38   39
CONECT   21   22
CONECT   23   24   40
CONECT   24   25   25   41
CONECT   25   26
CONECT   26   42
END

HMDB0037335
     RDKit          3D
Sudachitin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.6529    0.9594   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.1766   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.2885    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.0705   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.3054    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.0614   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.8237   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    1.1901   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.8866   -2.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    0.7423   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.0330   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.7882   -2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.5390   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    0.8321   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.9656   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -0.2124    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -0.7151    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -0.5273    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.2930    1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.6992    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.0301    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.3453    0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.0841    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.4438    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -1.0481    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.4048    1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    1.0933   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.4043   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    1.9317   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.6822   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.1887   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    2.2234   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861    2.5768   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    2.6364   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    1.6644   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -1.2718    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.0444    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -3.2219    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -2.9951    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.3995    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.0489    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -1.0911    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one	HMDB
Menthocubanone	HMDB
Menthokubanone	HMDB

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Weight

360.3148

Monoisotopic Molecular Weight

360.084517488

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one

Traditional Name

sudachitin

CAS Registry Number

4281-28-1

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

InChI Key

XRHHDQSPFPQKMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111472 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037335)
Cell membrane (HMDB: HMDB0037335)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037335)

Source

Exogenous

Exogenous (HMDB: HMDB0037335)

Food

Food (HMDB: HMDB0037335)

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)

Endogenous

Plant

Plant (HMDB: HMDB0037335)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037335)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	241 - 243 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	56.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.07 g/L	ALOGPS
logP	2.7	ALOGPS
logP	2.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	35.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	183.7	31661259
DarkChem	[M-H]-	187.214	31661259
DeepCCS	[M+H]+	179.524	30932474
DeepCCS	[M-H]-	177.166	30932474
DeepCCS	[M-2H]-	211.224	30932474
DeepCCS	[M+Na]+	186.452	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	183.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.49 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8365 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2209.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	564.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	600.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	948.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	443.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1347.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	282.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	127.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sudachitin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	5396.7	Standard polar	33892256
Sudachitin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	3363.9	Standard non polar	33892256
Sudachitin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	3364.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sudachitin,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3419.2	Semi standard non polar	33892256
Sudachitin,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	3380.0	Semi standard non polar	33892256
Sudachitin,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	3388.5	Semi standard non polar	33892256
Sudachitin,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3301.8	Semi standard non polar	33892256
Sudachitin,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3288.9	Semi standard non polar	33892256
Sudachitin,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	3304.8	Semi standard non polar	33892256
Sudachitin,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3223.6	Semi standard non polar	33892256
Sudachitin,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3625.5	Semi standard non polar	33892256
Sudachitin,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	3605.4	Semi standard non polar	33892256
Sudachitin,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	3605.2	Semi standard non polar	33892256
Sudachitin,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3778.0	Semi standard non polar	33892256
Sudachitin,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3753.2	Semi standard non polar	33892256
Sudachitin,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	3744.3	Semi standard non polar	33892256
Sudachitin,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3882.8	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 - Sudachitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-0319000000-bfe5d8d2412ea882dbaa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachitin GC-MS (3 TMS) - 70eV, Positive	splash10-03di-1021190000-1c829865027c841db17a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachitin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachitin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Sudachitin 10V, Positive-QTOF	splash10-03di-0009000000-737352bd89c152a5c5fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 20V, Positive-QTOF	splash10-03di-0009000000-4989cf59c2bb3efdc1cb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 40V, Positive-QTOF	splash10-03xr-0239000000-453f65fbc3ee4d43aa60	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 10V, Negative-QTOF	splash10-0a4i-0009000000-f77d7dddc182024fa708	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 20V, Negative-QTOF	splash10-0a4l-0009000000-487c456cac03b33b49ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 40V, Negative-QTOF	splash10-0229-0296000000-105e73fa0cf382750dac	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 10V, Negative-QTOF	splash10-0a4i-0009000000-430000c34fd383273471	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 20V, Negative-QTOF	splash10-0a4i-0009000000-64b99ecd01e7a05411f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 40V, Negative-QTOF	splash10-029i-0963000000-efe61b1315e98ab97a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 10V, Positive-QTOF	splash10-03di-0009000000-ef0e36da9abfe27aa076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 20V, Positive-QTOF	splash10-03di-0009000000-ef0e36da9abfe27aa076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachitin 40V, Positive-QTOF	splash10-03di-0396000000-a49b10a517515d52fe28	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB016357

KNApSAcK ID

C00003928

Chemspider ID

10276573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12443122

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sudachitin (HMDB0037335)

MOL for HMDB0037335 (Sudachitin)

3D MOL for HMDB0037335 (Sudachitin)

3D SDF for HMDB0037335 (Sudachitin)

3D-SDF for HMDB0037335 (Sudachitin)

PDB for HMDB0037335 (Sudachitin)

3D PDB for HMDB0037335 (Sudachitin)

SMILES for HMDB0037335 (Sudachitin)

INCHI for HMDB0037335 (Sudachitin)

Structure for HMDB0037335 (Sudachitin)

3D Structure for HMDB0037335 (Sudachitin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra