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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:56 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030609

Secondary Accession Numbers

HMDB30609

Metabolite Identification

Common Name

Xanthochymuside

Description

Xanthochymuside belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review very few articles have been published on Xanthochymuside.

Structure

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

  Mrv0541 05061305232D          

 52 58  0  0  0  0            999 V2000
    1.8615   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52 36  1  0  0  0  0
M  END

HMDB0030609
     RDKit          3D
Xanthochymuside
 84 90  0  0  0  0  0  0  0  0999 V2000
    1.1190   -4.6050   -2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061305232D          

 52 58  0  0  0  0            999 V2000
    1.8615   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0393   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6283   -2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -4.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5343    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6764   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
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 29 28  1  0  0  0  0
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 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 13  1  0  0  0  0
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 35 26  2  0  0  0  0
 35 28  1  0  0  0  0
 36 33  1  0  0  0  0
 37 12  1  0  0  0  0
 38 15  1  0  0  0  0
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 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
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 46 31  2  0  0  0  0
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 49 22  1  0  0  0  0
 49 35  1  0  0  0  0
 50 23  1  0  0  0  0
 50 34  1  0  0  0  0
 51 24  1  0  0  0  0
 51 36  1  0  0  0  0
 52 25  1  0  0  0  0
 52 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030609

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C3=C(C(=O)CC(O3)C3=CC(O)=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2

> <INCHI_KEY>
XGQOXAVFFQEOBL-UHFFFAOYSA-N

> <FORMULA>
C36H32O16

> <MOLECULAR_WEIGHT>
720.6297

> <EXACT_MASS>
720.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
69.0529785443293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.8021271206666656

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.889841415106536

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.813701978771544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.865689018856643

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
175.3164000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030609
     RDKit          3D
Xanthochymuside
 84 90  0  0  0  0  0  0  0  0999 V2000
    1.1190   -4.6050   -2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -3.7713   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -3.7790   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -2.3758   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -2.2104   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -0.9638   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012   -0.7887   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   -1.8724    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -1.6948    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -3.1277    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -4.2253    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -3.2989   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.5133   -0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.5713   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -2.6928   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -2.7786   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -3.8560   -2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.6776   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.5743   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    0.4640   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.6923   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    0.0435   -1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -0.0592   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    1.1729   -1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    2.2623   -1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.6211   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610    0.3085    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -0.9590    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -1.1959    1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.3203    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    0.0256    1.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.4886   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    0.6183    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.4266    1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.5790    2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    1.5931    2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.4909    3.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    0.2735    4.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.6423    4.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    3.8711    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    5.0430    5.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    3.9695    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    2.8302    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.9594    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.9174   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    2.1958   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    1.5073   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.7954   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    2.7531   -3.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    2.9669   -4.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    3.4259   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    3.1488   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -4.5367   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -4.0590    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844   -2.1461   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -0.0807   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640    0.1856    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732   -2.5000    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -5.1649    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -4.3218   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -4.6677   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -1.8015   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.8214   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.8261   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    0.9066   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6696    1.4914   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    2.4610   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -1.5645   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752   -0.2117    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -1.7957    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -1.5548    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    1.1140    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.7700    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    0.9694    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.5966    4.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    2.5524    5.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    5.3811    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    4.9137    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    1.8402   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    0.7694   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    1.2273   -4.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    3.6383   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    4.1702   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    3.7180   -0.2659 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
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 15  2  1  0
 30 21  1  0
 45 33  1  0
 52 46  1  0
 12  5  1  0
 32 14  1  0
 43 36  1  0
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 31 73  1  0
 33 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 42 78  1  0
 45 79  1  0
 47 80  1  0
 48 81  1  0
 50 82  1  0
 51 83  1  0
 52 84  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       3.475  -3.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.753  -5.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.606  -0.749   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.943  -3.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.222  -6.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.940  -1.519   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.727  -3.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.411  -5.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.253  -6.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.061   0.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.396   0.791   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.397   3.101   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.380  -4.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.317  -4.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.785  -6.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.940  -3.059   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.606  -3.829   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.506  -3.907   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.395   1.561   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.062   1.561   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.061  -0.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.348  -5.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.396  -0.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.397   1.561   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.728   0.791   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.975  -4.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.062  -1.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.538  -2.983   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.730   0.791   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.069  -2.823   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.730  -0.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.397  -1.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.912  -4.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.728  -0.749   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.063  -0.749   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.730   3.871   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.160  -5.804   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.690  -7.806   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.274  -3.829   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.046  -5.369   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.638  -2.501   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.395   3.101   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.062   3.101   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.064   1.561   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.293  -1.998   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.064  -1.519   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.782  -3.059   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.395  -1.519   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.817  -5.636   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.729  -1.519   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.063   0.791   0.000  0.00  0.00           O+0
CONECT    1    4   13                                                       
CONECT    2    5   13                                                       
CONECT    3    6   14                                                       
CONECT    4    1   15                                                       
CONECT    5    2   15                                                       
CONECT    6    3   17                                                       
CONECT    7   14   18                                                       
CONECT    8   16   19                                                       
CONECT    9   16   23                                                       
CONECT   10   20   22                                                       
CONECT   11   21   24                                                       
CONECT   12   25   37                                                       
CONECT   13    1    2   34                                                  
CONECT   14    3    7   22                                                  
CONECT   15    4    5   38                                                  
CONECT   16    8    9   39                                                  
CONECT   17    6   18   40                                                  
CONECT   18    7   17   41                                                  
CONECT   19    8   27   42                                                  
CONECT   20   10   26   43                                                  
CONECT   21   11   26   44                                                  
CONECT   22   10   14   49                                                  
CONECT   23    9   27   50                                                  
CONECT   24   11   28   51                                                  
CONECT   25   12   30   52                                                  
CONECT   26   20   21   35                                                  
CONECT   27   19   23   31                                                  
CONECT   28   24   29   35                                                  
CONECT   29   28   31   34                                                  
CONECT   30   25   32   45                                                  
CONECT   31   27   29   46                                                  
CONECT   32   30   33   47                                                  
CONECT   33   32   36   48                                                  
CONECT   34   13   29   50                                                  
CONECT   35   26   28   49                                                  
CONECT   36   33   51   52                                                  
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   22   35                                                       
CONECT   50   23   34                                                       
CONECT   51   24   36                                                       
CONECT   52   25   36                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0030609
HETATM    1  O1  UNL     1       1.119  -4.605  -2.389  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.412  -3.771  -1.539  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.713  -3.779  -0.786  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.250  -2.376  -0.921  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.633  -2.210  -0.481  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.200  -0.964  -0.448  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.501  -0.789  -0.003  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.252  -1.872   0.415  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.550  -1.695   0.859  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.680  -3.128   0.381  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.410  -4.225   0.795  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.362  -3.299  -0.072  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.367  -1.513  -0.266  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.997  -1.571  -0.570  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.481  -2.693  -1.210  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.850  -2.779  -1.525  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.428  -3.856  -2.152  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.644  -1.678  -1.166  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.175  -0.574  -0.543  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.992   0.464  -0.198  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.341   0.692  -0.358  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.846   0.044  -1.456  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.205  -0.059  -1.547  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.936   1.173  -1.980  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.790   2.262  -1.160  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.888  -0.621  -0.322  1.00  0.00           C  
HETATM   27  O9  UNL     1      -6.761   0.309   0.257  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.838  -0.959   0.709  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.506  -1.196   1.928  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.044   0.320   0.936  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.126   0.026   1.948  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.210  -0.489  -0.219  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.727   0.618   0.553  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.598   0.427   1.714  1.00  0.00           C  
HETATM   35  O12 UNL     1       2.260  -0.579   2.009  1.00  0.00           O  
HETATM   36  C24 UNL     1       1.680   1.593   2.638  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.004   1.491   3.970  1.00  0.00           C  
HETATM   38  O13 UNL     1       2.274   0.273   4.530  1.00  0.00           O  
HETATM   39  C26 UNL     1       2.064   2.642   4.788  1.00  0.00           C  
HETATM   40  C27 UNL     1       1.795   3.871   4.246  1.00  0.00           C  
HETATM   41  O14 UNL     1       1.844   5.043   5.039  1.00  0.00           O  
HETATM   42  C28 UNL     1       1.472   3.969   2.917  1.00  0.00           C  
HETATM   43  C29 UNL     1       1.410   2.830   2.096  1.00  0.00           C  
HETATM   44  O15 UNL     1       1.083   2.959   0.758  1.00  0.00           O  
HETATM   45  C30 UNL     1       0.990   1.917  -0.152  1.00  0.00           C  
HETATM   46  C31 UNL     1       0.099   2.196  -1.252  1.00  0.00           C  
HETATM   47  C32 UNL     1       0.277   1.507  -2.454  1.00  0.00           C  
HETATM   48  C33 UNL     1      -0.537   1.795  -3.524  1.00  0.00           C  
HETATM   49  C34 UNL     1      -1.530   2.753  -3.435  1.00  0.00           C  
HETATM   50  O16 UNL     1      -2.299   2.967  -4.583  1.00  0.00           O  
HETATM   51  C35 UNL     1      -1.704   3.426  -2.260  1.00  0.00           C  
HETATM   52  C36 UNL     1      -0.893   3.149  -1.173  1.00  0.00           C  
HETATM   53  H1  UNL     1       3.351  -4.537  -1.294  1.00  0.00           H  
HETATM   54  H2  UNL     1       2.516  -4.059   0.258  1.00  0.00           H  
HETATM   55  H3  UNL     1       3.184  -2.146  -2.020  1.00  0.00           H  
HETATM   56  H4  UNL     1       4.653  -0.081  -0.771  1.00  0.00           H  
HETATM   57  H5  UNL     1       6.964   0.186   0.032  1.00  0.00           H  
HETATM   58  H6  UNL     1       9.073  -2.500   1.160  1.00  0.00           H  
HETATM   59  H7  UNL     1       7.088  -5.165   0.814  1.00  0.00           H  
HETATM   60  H8  UNL     1       4.998  -4.322  -0.066  1.00  0.00           H  
HETATM   61  H9  UNL     1      -0.982  -4.668  -2.428  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.691  -1.801  -1.431  1.00  0.00           H  
HETATM   63  H11 UNL     1      -3.455   1.821  -0.528  1.00  0.00           H  
HETATM   64  H12 UNL     1      -5.395  -0.826  -2.367  1.00  0.00           H  
HETATM   65  H13 UNL     1      -7.021   0.907  -2.008  1.00  0.00           H  
HETATM   66  H14 UNL     1      -5.670   1.491  -3.012  1.00  0.00           H  
HETATM   67  H15 UNL     1      -6.652   2.461  -0.667  1.00  0.00           H  
HETATM   68  H16 UNL     1      -6.448  -1.565  -0.530  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.275  -0.212   0.944  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.194  -1.796   0.430  1.00  0.00           H  
HETATM   71  H19 UNL     1      -4.895  -1.555   2.602  1.00  0.00           H  
HETATM   72  H20 UNL     1      -4.699   1.114   1.292  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.582  -0.770   1.769  1.00  0.00           H  
HETATM   74  H22 UNL     1      -0.296   0.969   1.143  1.00  0.00           H  
HETATM   75  H23 UNL     1       2.260  -0.597   4.107  1.00  0.00           H  
HETATM   76  H24 UNL     1       2.314   2.552   5.821  1.00  0.00           H  
HETATM   77  H25 UNL     1       1.023   5.381   5.527  1.00  0.00           H  
HETATM   78  H26 UNL     1       1.256   4.914   2.459  1.00  0.00           H  
HETATM   79  H27 UNL     1       2.077   1.840  -0.595  1.00  0.00           H  
HETATM   80  H28 UNL     1       1.059   0.769  -2.475  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.346   1.227  -4.427  1.00  0.00           H  
HETATM   82  H30 UNL     1      -3.032   3.638  -4.603  1.00  0.00           H  
HETATM   83  H31 UNL     1      -2.482   4.170  -2.214  1.00  0.00           H  
HETATM   84  H32 UNL     1      -1.081   3.718  -0.266  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   53   54
CONECT    4    5   13   55
CONECT    5    6    6   12
CONECT    6    7   56
CONECT    7    8    8   57
CONECT    8    9   10
CONECT    9   58
CONECT   10   11   12   12
CONECT   11   59
CONECT   12   60
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   61
CONECT   18   19   62
CONECT   19   20   32   32
CONECT   20   21
CONECT   21   22   30   63
CONECT   22   23
CONECT   23   24   26   64
CONECT   24   25   65   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   73
CONECT   32   33
CONECT   33   34   45   74
CONECT   34   35   35   36
CONECT   36   37   37   43
CONECT   37   38   39
CONECT   38   75
CONECT   39   40   40   76
CONECT   40   41   42
CONECT   41   77
CONECT   42   43   43   78
CONECT   43   44
CONECT   44   45
CONECT   45   46   79
CONECT   46   47   47   52
CONECT   47   48   80
CONECT   48   49   49   81
CONECT   49   50   51
CONECT   50   82
CONECT   51   52   52   83
CONECT   52   84
END

HMDB0030609
     RDKit          3D
Xanthochymuside
 84 90  0  0  0  0  0  0  0  0999 V2000
    1.1190   -4.6050   -2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -3.7713   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -3.7790   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -2.3758   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -2.2104   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -0.9638   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012   -0.7887   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   -1.8724    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -1.6948    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -3.1277    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -4.2253    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -3.2989   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.5133   -0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.5713   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -2.6928   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -2.7786   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -3.8560   -2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.6776   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.5743   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    0.4640   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.6923   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    0.0435   -1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -0.0592   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    1.1729   -1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    2.2623   -1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.6211   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610    0.3085    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -0.9590    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -1.1959    1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.3203    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    0.0256    1.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.4886   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    0.6183    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.4266    1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.5790    2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    1.5931    2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.4909    3.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    0.2735    4.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.6423    4.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    3.8711    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    5.0430    5.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    3.9695    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    2.8302    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.9594    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.9174   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    2.1958   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    1.5073   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.7954   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    2.7531   -3.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    2.9669   -4.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    3.4259   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    3.1488   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -4.5367   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -4.0590    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844   -2.1461   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -0.0807   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640    0.1856    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732   -2.5000    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -5.1649    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -4.3218   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -4.6677   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -1.8015   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.8214   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.8261   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    0.9066   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6696    1.4914   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    2.4610   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -1.5645   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752   -0.2117    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -1.7957    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -1.5548    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    1.1140    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.7700    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    0.9694    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.5966    4.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    2.5524    5.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    5.3811    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    4.9137    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    1.8402   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    0.7694   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    1.2273   -4.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    3.6383   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    4.1702   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    3.7180   -0.2659 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  2  0
  6  7  1  0
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  8  9  1  0
  8 10  1  0
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  4 13  1  0
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 52 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Xanthochymusside	HMDB

Chemical Formula

C₃₆H₃₂O₁₆

Average Molecular Weight

720.6297

Monoisotopic Molecular Weight

720.169034976

IUPAC Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

31654-49-6

SMILES

OCC1OC(OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C3=C(C(=O)CC(O3)C3=CC(O)=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2

InChI Key

XGQOXAVFFQEOBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Lignan glycoside
Stilbene glycoside
Flavonoid o-glycoside
Flavonoid-7-o-glycoside
Pyranoisoflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Isoflavanone
Neolignan skeleton
Hydroxyisoflavonoid
Flavan
Isoflavan
Isoflavonoid skeleton
Isoflavonoid
Phenolic glycoside
Stilbene
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Chromane
Benzopyran
Aryl alkyl ketone
Aryl ketone
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030609)
Cell membrane (HMDB: HMDB0030609)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030609)

Source

Endogenous

Endogenous (HMDB: HMDB0030609)

Plant

Plant (HMDB: HMDB0030609)

Exogenous

Food

Food (HMDB: HMDB0030609)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030609)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.91 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	0.43 g/L	ALOGPS
logP	2.52	ALOGPS
logP	2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.32 m³·mol⁻¹	ChemAxon
Polarizability	69.05 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	261.916	31661259
DarkChem	[M-H]-	250.717	31661259
DeepCCS	[M+H]+	251.714	30932474
DeepCCS	[M-H]-	249.835	30932474
DeepCCS	[M-2H]-	283.439	30932474
DeepCCS	[M+Na]+	257.455	30932474
AllCCS	[M+H]+	256.9	32859911
AllCCS	[M+H-H2O]+	256.1	32859911
AllCCS	[M+NH4]+	257.5	32859911
AllCCS	[M+Na]+	257.7	32859911
AllCCS	[M-H]-	256.0	32859911
AllCCS	[M+Na-2H]-	259.1	32859911
AllCCS	[M+HCOO]-	262.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymuside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	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 - Xanthochymuside 10V, Positive-QTOF	splash10-0zmi-0300090600-ceb73cd1988d3938c57a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 20V, Positive-QTOF	splash10-0pb9-0501390100-b65dcb30445d0dbc853a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 40V, Positive-QTOF	splash10-0zi0-2704920000-01abacc8c9af3f78ff73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 10V, Negative-QTOF	splash10-066r-1200060900-713d7116bbfb0f998c37	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 20V, Negative-QTOF	splash10-0abi-2471190200-88e34ea530a130e8b91c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 40V, Negative-QTOF	splash10-05g0-3391120000-76ef51c6726c6025ebde	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 10V, Negative-QTOF	splash10-014i-0000030900-d143526b47795f59a73f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 20V, Negative-QTOF	splash10-0aor-0000190700-256a2575994fddaf301f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 40V, Negative-QTOF	splash10-0ab9-0300690200-20e1c5d396b8bad9c908	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 10V, Positive-QTOF	splash10-0ab9-0000090500-4732854690d97f2051cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 20V, Positive-QTOF	splash10-0a4i-0000090000-ccd3bbc265feaef6de71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymuside 40V, Positive-QTOF	splash10-0ab9-0000890000-3a7996cfcb45d4ddcc2a	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

FDB002505

KNApSAcK ID

C00006444

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

78187444

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821381

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.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Xanthochymuside → 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Xanthochymuside → 6-({8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Xanthochymuside → 6-(4-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Xanthochymuside → 6-(5-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Xanthochymuside → 6-(4-{3-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Xanthochymuside → 6-({3-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Xanthochymuside → 6-({3-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Xanthochymuside → (5-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Xanthochymuside (HMDB0030609)

MOL for HMDB0030609 (Xanthochymuside)

3D MOL for HMDB0030609 (Xanthochymuside)

3D SDF for HMDB0030609 (Xanthochymuside)

3D-SDF for HMDB0030609 (Xanthochymuside)

PDB for HMDB0030609 (Xanthochymuside)

3D PDB for HMDB0030609 (Xanthochymuside)

SMILES for HMDB0030609 (Xanthochymuside)

INCHI for HMDB0030609 (Xanthochymuside)

Structure for HMDB0030609 (Xanthochymuside)

3D Structure for HMDB0030609 (Xanthochymuside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

Enzymes

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