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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:43 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030574

Secondary Accession Numbers

HMDB30574

Metabolite Identification

Common Name

Occidentoside

Description

Occidentoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Occidentoside has been detected, but not quantified in, cashew nuts (Anacardium occidentale) and nuts. This could make occidentoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Occidentoside.

Structure

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


  Mrv0541 05061305212D          

 51 56  0  0  0  0            999 V2000
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    9.2881    2.0625    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 15  1  2  0  0  0  0
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 49 19  1  0  0  0  0
 49 36  1  0  0  0  0
 50 23  1  0  0  0  0
 50 24  1  0  0  0  0
 51 25  1  0  0  0  0
 51 35  1  0  0  0  0
M  END

HMDB0030574
     RDKit          3D
Occidentoside
 83 88  0  0  0  0  0  0  0  0999 V2000
    6.7709    3.7334    2.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    2.8870    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    2.5379    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    1.0288    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.6372    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.5596   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.2011   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.0925   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.4372   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.7680   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.2677   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 83  1  0
M  END


  Mrv0541 05061305212D          

 51 56  0  0  0  0            999 V2000
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    9.2881    2.0625    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
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 23 13  1  0  0  0  0
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 36 32  1  0  0  0  0
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 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
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 49 19  1  0  0  0  0
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 50 23  1  0  0  0  0
 50 24  1  0  0  0  0
 51 25  1  0  0  0  0
 51 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030574

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+

> <INCHI_KEY>
QAYDNOZSJGIPSH-XCVCLJGOSA-N

> <FORMULA>
C36H32O15

> <MOLECULAR_WEIGHT>
704.6303

> <EXACT_MASS>
704.174120354

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8119453348927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-{2,4,6-trihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.884457856333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.618439316054746

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.942817451939673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649127295682785

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
177.41060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-{2,4,6-trihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}phenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030574
     RDKit          3D
Occidentoside
 83 88  0  0  0  0  0  0  0  0999 V2000
    6.7709    3.7334    2.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    2.8870    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    2.5379    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    1.0288    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.6372    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.5596   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.2011   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.0925   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.4372   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.7680   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.2677   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    1.5437   -1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.0666   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2412    5.2286   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757    6.5645    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1277    5.9127   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.2732    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4766   -2.3260   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -3.6436    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -3.9048   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7264   -5.9603    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -5.9529    2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7001    0.1872   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    0.7110    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825    0.0116   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5440    3.0903    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9832    4.4988    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882    6.7922    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    9.5126    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    8.0107   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9683   -2.3893    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7292   -0.2503    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.3978    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629   -0.7906   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1632    2.3960    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    4.5806    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 82  1  0
 50 83  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      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  -2.310   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
CONECT    1    6   15                                                       
CONECT    2    7   15                                                       
CONECT    3   10   15                                                       
CONECT    4    8   16                                                       
CONECT    5    9   16                                                       
CONECT    6    1   17                                                       
CONECT    7    2   17                                                       
CONECT    8    4   19                                                       
CONECT    9    5   19                                                       
CONECT   10    3   20                                                       
CONECT   11   18   21                                                       
CONECT   12   18   24                                                       
CONECT   13   22   23                                                       
CONECT   14   25   37                                                       
CONECT   15    1    2    3                                                  
CONECT   16    4    5   23                                                  
CONECT   17    6    7   38                                                  
CONECT   18   11   12   39                                                  
CONECT   19    8    9   49                                                  
CONECT   20   10   27   40                                                  
CONECT   21   11   26   41                                                  
CONECT   22   13   26   42                                                  
CONECT   23   13   16   50                                                  
CONECT   24   12   26   50                                                  
CONECT   25   14   29   51                                                  
CONECT   26   21   22   24                                                  
CONECT   27   20   30   31                                                  
CONECT   28   30   32   35                                                  
CONECT   29   25   33   43                                                  
CONECT   30   27   28   44                                                  
CONECT   31   27   36   45                                                  
CONECT   32   28   36   46                                                  
CONECT   33   29   34   47                                                  
CONECT   34   33   35   48                                                  
CONECT   35   28   34   51                                                  
CONECT   36   31   32   49                                                  
CONECT   37   14                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   19   36                                                       
CONECT   50   23   24                                                       
CONECT   51   25   35                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0030574
HETATM    1  O1  UNL     1       6.771   3.733   2.366  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.683   2.887   1.460  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.385   2.538   0.788  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.235   1.029   0.983  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.930   0.637   0.407  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.813   0.560  -0.965  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.620   0.201  -1.551  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.502  -0.092  -0.782  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.369  -0.437  -1.465  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.857  -0.768  -0.967  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.786   0.268  -0.783  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.388   1.544  -1.123  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.032   0.067  -0.297  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.041   1.060  -0.034  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.193   0.525   0.423  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.180   2.451  -0.114  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.489   3.486  -0.441  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.988   4.883  -0.401  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.241   5.229  -0.019  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.676   6.564   0.012  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.823   7.575  -0.352  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.198   8.915  -0.341  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.554   7.228  -0.740  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.128   5.913  -0.770  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.350  -1.273   0.018  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.631  -1.504   0.519  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.477  -2.326  -0.143  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.970  -3.644   0.219  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.090  -3.905  -0.589  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.373  -5.231  -0.748  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.845  -5.292  -1.196  1.00  0.00           C  
HETATM   32  O8  UNL     1      -6.261  -6.607  -1.393  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.200  -5.933   0.575  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.948  -5.245   1.525  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.726  -5.960   0.900  1.00  0.00           C  
HETATM   36  O10 UNL     1      -2.494  -5.953   2.272  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.011  -4.776   0.215  1.00  0.00           C  
HETATM   38  O11 UNL     1      -1.629  -5.228  -1.043  1.00  0.00           O  
HETATM   39  C28 UNL     1      -1.238  -2.040  -0.637  1.00  0.00           C  
HETATM   40  O12 UNL     1      -0.331  -3.053  -0.813  1.00  0.00           O  
HETATM   41  C29 UNL     1       1.627  -0.013   0.577  1.00  0.00           C  
HETATM   42  C30 UNL     1       2.818   0.345   1.165  1.00  0.00           C  
HETATM   43  O13 UNL     1       6.322   0.402   0.394  1.00  0.00           O  
HETATM   44  C31 UNL     1       7.594   0.891   0.447  1.00  0.00           C  
HETATM   45  C32 UNL     1       8.700   0.187  -0.011  1.00  0.00           C  
HETATM   46  C33 UNL     1       9.960   0.711   0.061  1.00  0.00           C  
HETATM   47  O14 UNL     1      11.082   0.012  -0.397  1.00  0.00           O  
HETATM   48  C34 UNL     1      10.186   1.954   0.587  1.00  0.00           C  
HETATM   49  C35 UNL     1       9.100   2.711   1.066  1.00  0.00           C  
HETATM   50  O15 UNL     1       9.337   3.954   1.588  1.00  0.00           O  
HETATM   51  C36 UNL     1       7.861   2.161   0.980  1.00  0.00           C  
HETATM   52  H1  UNL     1       4.544   3.090   1.258  1.00  0.00           H  
HETATM   53  H2  UNL     1       5.468   2.723  -0.281  1.00  0.00           H  
HETATM   54  H3  UNL     1       5.265   0.803   2.073  1.00  0.00           H  
HETATM   55  H4  UNL     1       4.695   0.791  -1.574  1.00  0.00           H  
HETATM   56  H5  UNL     1       2.580   0.154  -2.649  1.00  0.00           H  
HETATM   57  H6  UNL     1      -0.500   1.771  -1.483  1.00  0.00           H  
HETATM   58  H7  UNL     1      -5.241   2.794   0.211  1.00  0.00           H  
HETATM   59  H8  UNL     1      -2.494   3.360  -0.754  1.00  0.00           H  
HETATM   60  H9  UNL     1      -5.983   4.499   0.286  1.00  0.00           H  
HETATM   61  H10 UNL     1      -6.688   6.792   0.326  1.00  0.00           H  
HETATM   62  H11 UNL     1      -5.088   9.513   0.454  1.00  0.00           H  
HETATM   63  H12 UNL     1      -2.866   8.011  -1.031  1.00  0.00           H  
HETATM   64  H13 UNL     1      -2.129   5.648  -1.076  1.00  0.00           H  
HETATM   65  H14 UNL     1      -4.968  -2.389   0.829  1.00  0.00           H  
HETATM   66  H15 UNL     1      -3.368  -3.563   1.262  1.00  0.00           H  
HETATM   67  H16 UNL     1      -3.831  -5.740  -1.572  1.00  0.00           H  
HETATM   68  H17 UNL     1      -5.945  -4.749  -2.158  1.00  0.00           H  
HETATM   69  H18 UNL     1      -6.484  -4.739  -0.475  1.00  0.00           H  
HETATM   70  H19 UNL     1      -7.063  -6.748  -0.830  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.629  -6.961   0.508  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.586  -5.299   2.430  1.00  0.00           H  
HETATM   73  H22 UNL     1      -2.304  -6.883   0.467  1.00  0.00           H  
HETATM   74  H23 UNL     1      -1.574  -6.304   2.408  1.00  0.00           H  
HETATM   75  H24 UNL     1      -1.169  -4.550   0.885  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.932  -5.903  -0.920  1.00  0.00           H  
HETATM   77  H26 UNL     1       0.595  -2.884  -1.174  1.00  0.00           H  
HETATM   78  H27 UNL     1       0.729  -0.250   1.162  1.00  0.00           H  
HETATM   79  H28 UNL     1       2.882   0.398   2.238  1.00  0.00           H  
HETATM   80  H29 UNL     1       8.563  -0.791  -0.430  1.00  0.00           H  
HETATM   81  H30 UNL     1      10.931  -0.911  -0.790  1.00  0.00           H  
HETATM   82  H31 UNL     1      11.163   2.396   0.659  1.00  0.00           H  
HETATM   83  H32 UNL     1       8.682   4.581   1.933  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   51
CONECT    3    4   52   53
CONECT    4    5   43   54
CONECT    5    6    6   42
CONECT    6    7   55
CONECT    7    8    8   56
CONECT    8    9   41
CONECT    9   10
CONECT   10   11   11   39
CONECT   11   12   13
CONECT   12   57
CONECT   13   14   25   25
CONECT   14   15   15   16
CONECT   16   17   17   58
CONECT   17   18   59
CONECT   18   19   19   24
CONECT   19   20   60
CONECT   20   21   21   61
CONECT   21   22   23
CONECT   22   62
CONECT   23   24   24   63
CONECT   24   64
CONECT   25   26   27
CONECT   26   65
CONECT   27   28   39   39
CONECT   28   29   37   66
CONECT   29   30
CONECT   30   31   33   67
CONECT   31   32   68   69
CONECT   32   70
CONECT   33   34   35   71
CONECT   34   72
CONECT   35   36   37   73
CONECT   36   74
CONECT   37   38   75
CONECT   38   76
CONECT   39   40
CONECT   40   77
CONECT   41   42   42   78
CONECT   42   79
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46   80
CONECT   46   47   48   48
CONECT   47   81
CONECT   48   49   82
CONECT   49   50   51   51
CONECT   50   83
END

HMDB0030574
     RDKit          3D
Occidentoside
 83 88  0  0  0  0  0  0  0  0999 V2000
    6.7709    3.7334    2.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    2.8870    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    2.5379    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    1.0288    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.6372    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.5596   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.2011   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.0925   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.4372   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.7680   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.2677   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    1.5437   -1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.0666   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    1.0599   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    0.5252    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.4512   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    3.4856   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    4.8835   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412    5.2286   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757    6.5645    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    7.5753   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    8.9153   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    7.2275   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    5.9127   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.2732    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -1.5040    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -2.3260   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -3.6436    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -3.9048   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -5.2310   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451   -5.2922   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -6.6071   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004   -5.9331    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -5.2448    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -5.9603    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -5.9529    2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -4.7762    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -5.2281   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.0395   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -3.0525   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.0130    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.3447    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    0.4017    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    0.8907    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7001    0.1872   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    0.7110    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825    0.0116   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862    1.9539    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    2.7111    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    3.9544    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610    2.1612    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    3.0903    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    2.7233   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.8026    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.7914   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.1544   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.7715   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    2.7940    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    3.3598   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    4.4988    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882    6.7922    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    9.5126    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    8.0107   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    5.6477   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -2.3893    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -3.5631    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -5.7397   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449   -4.7492   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -4.7389   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0631   -6.7481   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -6.9609    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -5.2993    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -6.8832    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -6.3040    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -4.5497    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -5.9027   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -2.8836   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.2503    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.3978    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629   -0.7906   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307   -0.9106   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1632    2.3960    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    4.5806    1.9329 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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  3 52  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
 12 57  1  0
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 35 73  1  0
 36 74  1  0
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 41 78  1  0
 42 79  1  0
 45 80  1  0
 47 81  1  0
 48 82  1  0
 50 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-[3-b-D-Glucopyranosyl-2,4,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]phenoxy]phenyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₃₆H₃₂O₁₅

Average Molecular Weight

704.6303

Monoisotopic Molecular Weight

704.174120354

IUPAC Name

5,7-dihydroxy-2-(4-{2,4,6-trihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,7-dihydroxy-2-(4-{2,4,6-trihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}phenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

77782-91-3

SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+

InChI Key

QAYDNOZSJGIPSH-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
2'-hydroxychalcone
Flavan
Phenolic glycoside
Linear 1,3-diarylpropanoid
Cinnamylphenol
Diphenylether
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Glycosyl compound
Acylphloroglucinol derivative
Diaryl ether
Chromone
C-glycosyl compound
1-benzopyran
Chromane
Benzopyran
Benzenetriol
Phloroglucinol derivative
Styrene
Phenol ether
Phenoxy compound
Aryl alkyl ketone
Benzoyl
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Vinylogous acid
Ketone
Secondary alcohol
Ether
Polyol
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030574)

Cellular substructure

Membrane (HMDB: HMDB0030574)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030574)

Source

Endogenous

Endogenous (HMDB: HMDB0030574)

Plant

Plant (HMDB: HMDB0030574)

Exogenous

Food

Food (HMDB: HMDB0030574)

Nut

Cashew nut (FooDB: FOOD00011)
Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 - 161 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.29 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	0.18 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.88	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.41 m³·mol⁻¹	ChemAxon
Polarizability	70.81 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	243.26	30932474
DeepCCS	[M-H]-	241.406	30932474
DeepCCS	[M-2H]-	274.884	30932474
DeepCCS	[M+Na]+	249.001	30932474
AllCCS	[M+H]+	256.2	32859911
AllCCS	[M+H-H2O]+	255.4	32859911
AllCCS	[M+NH4]+	256.8	32859911
AllCCS	[M+Na]+	257.0	32859911
AllCCS	[M-H]-	251.4	32859911
AllCCS	[M+Na-2H]-	254.8	32859911
AllCCS	[M+HCOO]-	258.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Occidentoside	OCC1OC(C(O)C(O)C1O)C1=C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O	7774.1	Standard polar	33892256
Occidentoside	OCC1OC(C(O)C(O)C1O)C1=C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O	5317.2	Standard non polar	33892256
Occidentoside	OCC1OC(C(O)C(O)C1O)C1=C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O	6871.8	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 - Occidentoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Occidentoside 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 - Occidentoside 10V, Positive-QTOF	splash10-0a4r-0410079700-7c664aa8b038a82c5246	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 20V, Positive-QTOF	splash10-052r-1910065100-9caa6f0fb31495219447	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 40V, Positive-QTOF	splash10-0gbi-1730392000-a2eeb795c23602e47317	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 10V, Negative-QTOF	splash10-0udi-1100154900-443f0ce5c1aa09f91c74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 20V, Negative-QTOF	splash10-00di-7891374200-0394339890004c62ad74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 40V, Negative-QTOF	splash10-00di-3590000000-7879d92e4fcd35a30039	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 10V, Negative-QTOF	splash10-0udi-0000000900-330b75ead3a32107a2ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 20V, Negative-QTOF	splash10-0udi-0900000800-97342c827598872fc94d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 40V, Negative-QTOF	splash10-0udi-0400090000-b8117b3cd162c64736a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 10V, Positive-QTOF	splash10-0a4i-0000000900-47ccea643a162794343a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 20V, Positive-QTOF	splash10-0zfs-0900000400-a90a5cded36e19cb06b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Occidentoside 40V, Positive-QTOF	splash10-0udi-0900020000-e597a8334a6bfcfda77e	2021-09-23	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

FDB002462

KNApSAcK ID

C00006419

Chemspider ID

35013229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751052

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821141

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 Occidentoside (HMDB0030574)

MOL for HMDB0030574 (Occidentoside)

3D MOL for HMDB0030574 (Occidentoside)

3D SDF for HMDB0030574 (Occidentoside)

3D-SDF for HMDB0030574 (Occidentoside)

PDB for HMDB0030574 (Occidentoside)

3D PDB for HMDB0030574 (Occidentoside)

SMILES for HMDB0030574 (Occidentoside)

INCHI for HMDB0030574 (Occidentoside)

Structure for HMDB0030574 (Occidentoside)

3D Structure for HMDB0030574 (Occidentoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra