NP-MRD: Showing NP-Card for Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] (NP0337243)

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Record Information

Version

2.0

Created at

2024-09-11 09:59:16 UTC

Updated at

2024-09-11 09:59:16 UTC

NP-MRD ID

NP0337243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]

Description

Based on a literature review very few articles have been published on Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312312D          

 47 50  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   14.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   13.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   15.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   14.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   15.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   14.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   16.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   13.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   16.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   13.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   15.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   14.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   15.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   15.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   17.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   13.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   16.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   13.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   14.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   15.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29  8  1  0  0  0  0
 30  6  1  0  0  0  0
 30 12  1  0  0  0  0
 30 29  1  0  0  0  0
 31  9  1  0  0  0  0
 32 14  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 30  1  0  0  0  0
 42 10  1  0  0  0  0
 42 26  1  0  0  0  0
 43 11  1  0  0  0  0
 43 26  1  0  0  0  0
 44 13  1  0  0  0  0
 44 27  1  0  0  0  0
 45 15  1  0  0  0  0
 45 28  1  0  0  0  0
 46 16  1  0  0  0  0
 46 27  1  0  0  0  0
 47 17  1  0  0  0  0
 47 28  1  0  0  0  0
M  END


  Mrv2104 05262312312D          

 47 50  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   14.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   13.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   15.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   14.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   15.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   14.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   16.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   13.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   16.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   13.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   15.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   14.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   15.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   15.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   17.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   13.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   16.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   13.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   14.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   15.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29  8  1  0  0  0  0
 30  6  1  0  0  0  0
 30 12  1  0  0  0  0
 30 29  1  0  0  0  0
 31  9  1  0  0  0  0
 32 14  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 30  1  0  0  0  0
 42 10  1  0  0  0  0
 42 26  1  0  0  0  0
 43 11  1  0  0  0  0
 43 26  1  0  0  0  0
 44 13  1  0  0  0  0
 44 27  1  0  0  0  0
 45 15  1  0  0  0  0
 45 28  1  0  0  0  0
 46 16  1  0  0  0  0
 46 27  1  0  0  0  0
 47 17  1  0  0  0  0
 47 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+

> <INCHI_KEY>
UGIAZMRSYPJDAZ-AATRIKPKNA-N

> <FORMULA>
C30H48O17

> <MOLECULAR_WEIGHT>
680.697

> <EXACT_MASS>
680.289150086

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.54920563910795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_LOGP>
-3.2631729600000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201354946715135

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75636163186678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775726781347

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
156.20460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       7.658  11.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.021  14.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.141  10.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.131  11.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.528  13.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  12.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325   8.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657   8.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.268  26.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.138  21.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.718  26.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.538  14.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.278  28.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.611  20.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.728  27.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.805  29.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.095  19.982   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.212  26.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.815  30.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.568  18.535   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.685  25.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.558  17.356   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.299  30.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.675  24.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.075  17.623   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.772  28.933   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.657  10.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.991  11.190   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.785  27.108   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.991   6.570   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.322  29.735   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.105  21.162   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.222  28.130   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.342  32.094   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.948  18.268   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.169  25.236   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.031  15.908   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.309  31.560   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.981  12.369   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.148  22.877   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.192  24.591   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.064  16.443   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.762  27.753   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.601  19.070   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.255  28.665   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5    6   13                                                       
CONECT    6    5   30                                                       
CONECT    7   12   14                                                       
CONECT    8   14   29                                                       
CONECT    9   15   31                                                       
CONECT   10   16   42                                                       
CONECT   11   17   43                                                       
CONECT   12    1    7   30                                                  
CONECT   13    2    5   44                                                  
CONECT   14    7    8   32                                                  
CONECT   15    9   18   45                                                  
CONECT   16   10   19   46                                                  
CONECT   17   11   20   47                                                  
CONECT   18   15   21   33                                                  
CONECT   19   16   22   34                                                  
CONECT   20   17   23   35                                                  
CONECT   21   18   25   36                                                  
CONECT   22   19   24   37                                                  
CONECT   23   20   26   38                                                  
CONECT   24   22   27   39                                                  
CONECT   25   21   28   40                                                  
CONECT   26   23   42   43                                                  
CONECT   27   24   44   46                                                  
CONECT   28   25   45   47                                                  
CONECT   29    3    4    8   30                                             
CONECT   30    6   12   29   41                                             
CONECT   31    9                                                            
CONECT   32   14                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   30                                                            
CONECT   42   10   26                                                       
CONECT   43   11   26                                                       
CONECT   44   13   27                                                       
CONECT   45   15   28                                                       
CONECT   46   16   27                                                       
CONECT   47   17   28                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₁₇

Average Mass

680.6970 Da

Monoisotopic Mass

680.28915 Da

IUPAC Name

4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+

InChI Key

UGIAZMRSYPJDAZ-AATRIKPKNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.3	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.2 m³·mol⁻¹	ChemAxon
Polarizability	68.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] (NP0337243)

MOL for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D MOL for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D SDF for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D-SDF for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

PDB for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D PDB for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

SMILES for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

INCHI for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

Structure for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D Structure for NP0337243 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])