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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:06:21 UTC

Update Date

2021-09-24 12:06:21 UTC

HMDB ID

HMDB0304745

Secondary Accession Numbers

None

Metabolite Identification

Common Name

tyrosine-betaxanthin

Description

tyrosine-betaxanthin, also known as trifolin, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review a small amount of articles have been published on tyrosine-betaxanthin.

Structure

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

  Mrv1652301212022293D          

 32 35  0  0  0  0            999 V2000
   -3.2109    1.3853    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    2.6356    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.4753    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    3.7613    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -4.3357   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -2.8272   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.1959   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.4214    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    3.6952    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -4.0342   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.4382   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.9146   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.5546    0.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7838   -2.2022   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.5919    0.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7784   -1.2802   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    1.8640    0.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9873    2.0343    0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9937    0.1918   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -0.0470   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.7384   -0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3694   -1.6783    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    4.8538    2.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -4.9338   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -3.6776   -2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.4774    1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.5527   -2.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.7127   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    2.3289    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.7517   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.0823   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    0.8215   -1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
 13  7  1  6  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  6  0  0  0
 16 20  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  6  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END

HMDB0304745
     RDKit          3D
tyrosine-betaxanthin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.4885   -2.7492    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -2.1747    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -0.7761    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -0.1655    0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    0.1973   -0.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4861   -0.6793   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -0.3783   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4240    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -0.1009    1.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.9331   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1609    1.7679    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.5588   -1.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6081    2.8220   -1.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.6236   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9622    2.3887   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.1356    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.2959    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    1.9388    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    3.2738    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    4.0323    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    5.3858    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    3.4391    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.0636    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.8211    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.1097   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -2.7344   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -4.0890   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486   -4.7856   -0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -4.8344   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -4.2257   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -4.9648   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -2.8465   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.0396   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.1682   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    0.2373    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -1.4570    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   -0.7128    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850    0.8142   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.8988    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    0.8564   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    2.7983   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    2.0315    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.5962   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.2998   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    3.7044    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    5.7441    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    4.0223    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    1.6611    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -2.1815   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -5.1438    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -5.9030   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -4.8638   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  6
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  1
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

  Mrv1652301212022293D          

 32 35  0  0  0  0            999 V2000
   -3.2109    1.3853    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    2.6356    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.4753    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    3.7613    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -4.3357   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -2.8272   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.1959   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.4214    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    3.6952    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -4.0342   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.4382   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.9146   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.5546    0.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7838   -2.2022   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.5919    0.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7784   -1.2802   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    1.8640    0.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9873    2.0343    0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9937    0.1918   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -0.0470   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.7384   -0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3694   -1.6783    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    4.8538    2.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -4.9338   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -3.6776   -2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.4774    1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.5527   -2.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.7127   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    2.3289    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.7517   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.0823   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    0.8215   -1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
 13  7  1  6  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  6  0  0  0
 16 20  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  6  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304745

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m0/s1

> <INCHI_KEY>
JPUKWEQWGBDDQB-STUVATENSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.216627665560964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.15873002566666658

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869704355311086

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3723484229657545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999995

> <JCHEM_REFRACTIVITY>
107.29459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304745
     RDKit          3D
tyrosine-betaxanthin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.4885   -2.7492    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -2.1747    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -0.7761    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -0.1655    0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    0.1973   -0.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4861   -0.6793   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -0.3783   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4240    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -0.1009    1.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.9331   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1609    1.7679    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.5588   -1.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6081    2.8220   -1.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.6236   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9622    2.3887   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.1356    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.2959    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    1.9388    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    3.2738    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    4.0323    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    5.3858    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    3.4391    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.0636    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.8211    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.1097   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -2.7344   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -4.0890   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486   -4.7856   -0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -4.8344   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -4.2257   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -4.9648   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -2.8465   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.0396   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.1682   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    0.2373    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -1.4570    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   -0.7128    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850    0.8142   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.8988    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    0.8564   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    2.7983   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    2.0315    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.5962   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.2998   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    3.7044    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    5.7441    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    4.0223    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    1.6611    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -2.1815   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -5.1438    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -5.9030   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -4.8638   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  6
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  1
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0      -3.211   1.385   1.651  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.709   2.636   0.359  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.600   2.475   2.369  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.100   3.761   1.090  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.717  -4.336  -1.822  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.919  -2.827  -0.423  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.422  -1.196  -0.715  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.255   1.421   0.623  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.036   3.695   2.088  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.819  -4.034  -1.049  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.710  -3.438  -1.974  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.876  -1.915  -0.589  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.248  -0.555   0.022  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.784  -2.202  -1.349  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.811   0.592   0.835  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.778  -1.280  -1.485  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.498   1.864   0.053  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.987   2.034   0.155  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.994   0.192  -0.100  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.882  -0.047  -0.841  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.352   0.738  -0.204  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.369  -1.678   0.175  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.398   4.854   2.796  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.864  -4.934  -0.876  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.564  -3.678  -2.743  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.148   0.477   1.125  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.226  -1.553  -2.187  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.797   1.713  -1.298  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.738   2.329   1.494  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.933  -0.752  -0.009  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.304  -0.082  -0.899  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.192   0.822  -1.028  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   10   12                                                       
CONECT    7   13   22                                                       
CONECT    8    1    2   19                                                  
CONECT    9    3    4   23                                                  
CONECT   10    5    6   24                                                  
CONECT   11    5   14   25                                                  
CONECT   12    6   14   30                                                  
CONECT   13    7   15   31                                                  
CONECT   14   11   12   16                                                  
CONECT   15   13   17   26                                                  
CONECT   16   14   20   27                                                  
CONECT   17   15   18   28                                                  
CONECT   18   17   21   29                                                  
CONECT   19    8   20   30                                                  
CONECT   20   16   19   32                                                  
CONECT   21   18   31   32                                                  
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   12   19                                                       
CONECT   31   13   21                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304745
HETATM    1  O1  UNL     1      -0.489  -2.749   0.036  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.607  -2.175   0.054  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.593  -0.776   0.240  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.674  -0.166   0.378  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.409   0.197  -0.755  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.486  -0.679  -0.937  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.555  -0.378  -0.152  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.307  -0.424   1.337  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.519  -0.101   1.999  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.163   0.933  -0.583  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.161   1.768   0.546  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.213   1.559  -1.571  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.608   2.822  -1.975  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.859   1.624  -0.831  1.00  0.00           C  
HETATM   15  O7  UNL     1      -0.962   2.389  -1.573  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.774  -0.136   0.266  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.903   1.296   0.455  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.102   1.939   0.130  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.318   3.274   0.343  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.309   4.032   0.907  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.480   5.386   1.141  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.117   3.439   1.241  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.921   2.064   1.012  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.916  -0.821   0.113  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.976  -2.110  -0.063  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.214  -2.734  -0.213  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.238  -4.089  -0.396  1.00  0.00           C  
HETATM   28  O10 UNL     1       5.449  -4.786  -0.554  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.104  -4.834  -0.435  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.858  -4.226  -0.286  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.713  -4.965  -0.323  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.791  -2.847  -0.098  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.723   0.040  -1.649  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.337  -1.168  -0.360  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.512   0.237   1.688  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.062  -1.457   1.644  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.670  -0.713   2.766  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.185   0.814  -0.993  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.067   1.899   0.905  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.048   0.856  -2.415  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.158   2.798  -2.798  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.067   2.032   0.173  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.371   2.596  -2.437  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.880   1.300  -0.318  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.273   3.704   0.066  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.848   5.744   2.000  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.312   4.022   1.686  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.028   1.661   1.328  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.142  -2.181  -0.189  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.911  -5.144   0.287  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.108  -5.903  -0.578  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.224  -4.864  -0.259  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   33
CONECT    6    7
CONECT    7    8   10   34
CONECT    8    9   35   36
CONECT    9   37
CONECT   10   11   12   38
CONECT   11   39
CONECT   12   13   14   40
CONECT   13   41
CONECT   14   15   42
CONECT   15   43
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   49
CONECT   27   28   29   29
CONECT   28   50
CONECT   29   30   51
CONECT   30   31   32   32
CONECT   31   52
END

HMDB0304745
     RDKit          3D
tyrosine-betaxanthin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.4885   -2.7492    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -2.1747    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -0.7761    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -0.1655    0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    0.1973   -0.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4861   -0.6793   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -0.3783   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4240    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -0.1009    1.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.9331   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1609    1.7679    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.5588   -1.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6081    2.8220   -1.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.6236   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9622    2.3887   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.1356    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.2959    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    1.9388    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    3.2738    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    4.0323    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    5.3858    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    3.4391    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.0636    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.8211    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.1097   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -2.7344   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -4.0890   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486   -4.7856   -0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -4.8344   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -4.2257   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -4.9648   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -2.8465   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.0396   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.1682   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    0.2373    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -1.4570    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   -0.7128    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850    0.8142   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.8988    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    0.8564   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    2.7983   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    2.0315    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.5962   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.2998   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    3.7044    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    5.7441    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    4.0223    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    1.6611    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -2.1815   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -5.1438    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -5.9030   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -4.8638   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  6
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  1
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol-3-O-galactoside	HMDB
Trifolin	HMDB

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.38

Monoisotopic Molecular Weight

448.100561464

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m0/s1

InChI Key

JPUKWEQWGBDDQB-STUVATENSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304745)

Food

Vegetable

Leaf vegetable

Swiss chard (FooDB: FOOD00237)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	0.52	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.29 m³·mol⁻¹	ChemAxon
Polarizability	42.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	202.526	32859911
AllCCS	[M+H-H2O]+	200.058	32859911
AllCCS	[M+Na]+	205.445	32859911
AllCCS	[M+NH4]+	204.796	32859911
AllCCS	[M-H]-	199.877	32859911
AllCCS	[M+Na-2H]-	200.123	32859911
AllCCS	[M+HCOO]-	200.549	32859911
DeepCCS	[M+H]+	194.404	30932474
DeepCCS	[M-H]-	192.008	30932474
DeepCCS	[M-2H]-	225.006	30932474
DeepCCS	[M+Na]+	200.316	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tyrosine-betaxanthin 10V, Positive-QTOF	splash10-000i-0090200000-706a2cc703dc724225bc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tyrosine-betaxanthin 20V, Positive-QTOF	splash10-000k-0090900000-437e416a439402c510ac	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tyrosine-betaxanthin 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tyrosine-betaxanthin 10V, Negative-QTOF	splash10-0002-0000900000-84741e5bcc8a2704c4e5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tyrosine-betaxanthin 20V, Negative-QTOF	splash10-0002-0050900000-bcc3a3527efd34a15656	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - tyrosine-betaxanthin 40V, Negative-QTOF	splash10-001i-0090000000-d4a9b7661844b5b3c308	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00005137

Chemspider ID

62570794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12011805

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for tyrosine-betaxanthin (HMDB0304745)

MOL for HMDB0304745 (tyrosine-betaxanthin)

3D MOL for HMDB0304745 (tyrosine-betaxanthin)

3D SDF for HMDB0304745 (tyrosine-betaxanthin)

3D-SDF for HMDB0304745 (tyrosine-betaxanthin)

PDB for HMDB0304745 (tyrosine-betaxanthin)

3D PDB for HMDB0304745 (tyrosine-betaxanthin)

SMILES for HMDB0304745 (tyrosine-betaxanthin)

INCHI for HMDB0304745 (tyrosine-betaxanthin)

Structure for HMDB0304745 (tyrosine-betaxanthin)

3D Structure for HMDB0304745 (tyrosine-betaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra