NP-MRD: Showing NP-Card for Acetylsoyasaponin A2 (NP0049417)

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Record Information

Version

1.0

Created at

2022-03-17 21:12:12 UTC

Updated at

2022-03-17 21:12:13 UTC

NP-MRD ID

NP0049417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acetylsoyasaponin A2

Description

Acetylsoyasaponin A2 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Acetylsoyasaponin A2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Acetylsoyasaponin A2 has been detected, but not quantified in, pulses and soy beans. It was first documented in 2000 (PMID: 11413487). This could make acetylsoyasaponin A2 a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241210012D          

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M  END


  Mrv0541 02241210012D          

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    3.4727    0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    1.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -1.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -0.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634   -2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -3.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764    0.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    3.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 49  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  2  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 55  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 53  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 58  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 66  1  0  0  0  0
 62 63  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 73  1  0  0  0  0
 69 70  1  0  0  0  0
 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 75  1  0  0  0  0
 71 72  1  0  0  0  0
 71 76  1  0  0  0  0
 73 78  1  0  0  0  0
 74 81  1  0  0  0  0
 75 84  1  0  0  0  0
 76 77  1  0  0  0  0
 77 87  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  2  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)

> <INCHI_KEY>
DOSMRIGRPILHCA-UHFFFAOYSA-N

> <FORMULA>
C61H94O28

> <MOLECULAR_WEIGHT>
1275.3823

> <EXACT_MASS>
1274.593162424

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
133.32774752177733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
-0.3956689976666685

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911616277813886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363941029802078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536775

> <JCHEM_POLAR_SURFACE_AREA>
418.64000000000004

> <JCHEM_REFRACTIVITY>
296.56910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.084  -0.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.416  -1.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.750  -0.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.082  -1.361   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.094  -2.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.750   2.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.750   0.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.082   1.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.417   0.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.417  -0.592   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.751  -1.361   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.083  -0.592   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.083   0.951   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -11.417   1.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.752   0.951   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -14.084   1.721   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.073  -2.539   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.589  -2.272   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -11.417  -5.978   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.752  -5.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.084  -5.978   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.084  -7.518   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.083   4.030   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.417   3.260   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.752   4.030   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.084  -1.361   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.752  -0.592   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.417  -1.361   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.417  -2.899   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.752  -3.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -14.084  -2.899   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -15.418  -3.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.418  -5.208   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.750  -5.978   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.585   5.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.585   4.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.749   3.260   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.084   4.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.416   3.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.416   1.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.084   0.951   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.749   0.178   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.749   1.721   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.585   0.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.917   1.721   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.917   3.260   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.251   2.491   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.908   7.518   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.917   6.337   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.929   7.518   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.583   6.337   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.251   5.568   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.251   4.030   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.583   3.260   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.314  -0.386   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.750  -2.899   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -18.087  -3.669   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.482   3.207   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.252   1.875   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.790   1.875   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.557   3.207   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.790   4.533   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.252   4.533   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.482   0.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.557   0.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.097   3.207   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      11.045   0.142   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.448  -1.346   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.937  -1.744   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.025  -0.653   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.622   0.835   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      12.128   1.231   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.360  -2.437   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.337  -3.230   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      15.513  -1.048   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      14.707   1.926   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      13.937   3.260   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       8.820  -2.437   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.050  -3.771   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       8.050  -1.102   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      12.252  -4.320   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      12.652  -5.806   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      10.763  -3.925   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.599   0.042   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      18.087  -0.353   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      16.196   1.528   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      14.707   4.595   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      13.937   5.927   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      16.247   4.595   0.000  0.00  0.00           C+0
CONECT    1    2   41                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   17                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   40                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   30                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   15   26   28                                                  
CONECT   28   12   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   20   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   56                                                  
CONECT   33   21   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36   49                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    7   39   41                                                  
CONECT   41    1   40   43   55                                             
CONECT   42   43                                                            
CONECT   43   37   41   42   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   36   45   47   53                                             
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   35   48   50   52                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   49   51   53                                                  
CONECT   53   46   52   54                                                  
CONECT   54   53   58                                                       
CONECT   55   41                                                            
CONECT   56   32   57                                                       
CONECT   57   56                                                            
CONECT   58   54   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   58   62                                                       
CONECT   64   59                                                            
CONECT   65   60   67                                                       
CONECT   66   61                                                            
CONECT   67   65   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72   76                                                  
CONECT   72   67   71                                                       
CONECT   73   68   78                                                       
CONECT   74   69   81                                                       
CONECT   75   70   84                                                       
CONECT   76   71   77                                                       
CONECT   77   76   87                                                       
CONECT   78   73   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   74   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   75   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   77   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  194    0
END

View in JSmol

Synonyms

Value	Source
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₆₁H₉₄O₂₈

Average Mass

1275.3823 Da

Monoisotopic Mass

1274.59316 Da

IUPAC Name

6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

117230-32-7

SMILES

CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)

InChI Key

DOSMRIGRPILHCA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	1.8	ALOGPS
logP	-0.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	418.64 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	296.57 m³·mol⁻¹	ChemAxon
Polarizability	133.33 Å³	ChemAxon
Number of Rings	9	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

HMDB0039477

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019081

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

14186191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]

Showing NP-Card for Acetylsoyasaponin A2 (NP0049417)

MOL for NP0049417 (Acetylsoyasaponin A2)

3D MOL for NP0049417 (Acetylsoyasaponin A2)

3D SDF for NP0049417 (Acetylsoyasaponin A2)

3D-SDF for NP0049417 (Acetylsoyasaponin A2)

PDB for NP0049417 (Acetylsoyasaponin A2)

3D PDB for NP0049417 (Acetylsoyasaponin A2)

SMILES for NP0049417 (Acetylsoyasaponin A2)

INCHI for NP0049417 (Acetylsoyasaponin A2)

Structure for NP0049417 (Acetylsoyasaponin A2)

3D Structure for NP0049417 (Acetylsoyasaponin A2)