NP-MRD: Showing NP-Card for Acetylsoyasaponin A3 (NP0049419)

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Record Information

Version

1.0

Created at

2022-03-17 21:12:15 UTC

Updated at

2022-03-17 21:12:15 UTC

NP-MRD ID

NP0049419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acetylsoyasaponin A3

Description

Acetylsoyasaponin A3 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Acetylsoyasaponin A3 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Acetylsoyasaponin A3 has been detected, but not quantified in, pulses and soy beans. It was first documented in 2000 (PMID: 11413487). This could make acetylsoyasaponin A3 a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241211452D          

 87 95  0  0  0  0            999 V2000
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M  END


  Mrv0541 02241211452D          

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    5.7155    2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    0.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575    1.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -0.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    4.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    3.2578    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
 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 82  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 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 72  1  0  0  0  0
 59 60  1  0  0  0  0
 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 69  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 83  1  0  0  0  0
 66 67  1  0  0  0  0
 66 70  1  0  0  0  0
 67 74  1  0  0  0  0
 68 69  1  0  0  0  0
 68 77  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 80  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 85 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049419

> <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)C8OC8OCC(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/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)

> <INCHI_KEY>
UDWZSXHXZXHZJR-UHFFFAOYSA-N

> <FORMULA>
C60H92O27

> <MOLECULAR_WEIGHT>
1245.3563

> <EXACT_MASS>
1244.582597738

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
131.71736550486054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
0.23466594433333068

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.92760754400988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.412789670264267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5334492914776243

> <JCHEM_POLAR_SURFACE_AREA>
398.41

> <JCHEM_REFRACTIVITY>
290.6066

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-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-trihydroxyoxan-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      -2.669  -1.823   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.593   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.336  -1.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.680  -3.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.336   1.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.336  -0.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   0.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -0.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -1.823   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.337  -2.593   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.669  -1.823   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.669  -0.281   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.004   0.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.338  -0.281   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -14.670   0.489   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.658  -3.771   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.175  -3.504   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -12.004  -7.210   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.338  -6.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670  -7.210   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.670  -8.750   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.669   2.799   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -12.004   2.029   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.338   2.799   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.670  -2.593   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -13.338  -1.823   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.004  -2.593   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.004  -4.131   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.338  -4.901   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -14.670  -4.131   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -16.005  -4.901   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.005  -6.441   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -17.337  -7.210   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   4.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   2.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   2.029   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.669   2.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   2.029   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   0.489   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.669  -0.281   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -1.054   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   0.489   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000  -0.281   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.332   0.489   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.332   2.029   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   1.259   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.323   6.287   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.332   5.106   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.344   6.287   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.998   5.106   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.667   4.336   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667   2.799   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.998   2.029   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.333   2.799   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.333   4.336   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.668   5.106   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.000   4.336   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.000   2.799   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.668   2.029   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.668   0.489   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.334   2.029   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.669   2.799   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.669   4.336   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      12.001   5.106   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.335   4.336   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.667   5.106   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.001   0.489   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      12.001   2.029   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.335   2.799   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      14.667   2.029   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.334   5.106   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      13.335   7.416   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.667   6.646   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      16.002   7.416   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.335  -1.823   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      13.335  -0.281   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      14.667   0.489   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      16.002   4.336   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      16.002   2.799   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      17.337   2.029   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.899  -1.618   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      12.001   6.646   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      10.666   7.416   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       9.126   7.416   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       8.357   8.750   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       8.357   6.081   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                                                       
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   82                                             
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   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   72                                                  
CONECT   59   58   60   62                                                  
CONECT   60   55   59   61                                                  
CONECT   61   60                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   83                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66   74                                                       
CONECT   68   69   77                                                       
CONECT   69   63   68   70                                                  
CONECT   70   66   69   71                                                  
CONECT   71   70   80                                                       
CONECT   72   58                                                            
CONECT   73   74                                                            
CONECT   74   67   73   75                                                  
CONECT   75   74                                                            
CONECT   76   77                                                            
CONECT   77   68   76   78                                                  
CONECT   78   77                                                            
CONECT   79   80                                                            
CONECT   80   71   79   81                                                  
CONECT   81   80                                                            
CONECT   82   41                                                            
CONECT   83   65   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  190    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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₆₀H₉₂O₂₇

Average Mass

1245.3563 Da

Monoisotopic Mass

1244.58260 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-trihydroxyoxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

117210-16-9

SMILES

CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(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/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)

InChI Key

UDWZSXHXZXHZJR-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
Pentacarboxylic acid or derivatives
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Fatty acyl
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organooxygen compound
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.05	ALOGPS
logP	0.23	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	398.41 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	290.61 m³·mol⁻¹	ChemAxon
Polarizability	131.72 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

HMDB0039479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019083

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

14186194

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 A3 (NP0049419)

MOL for NP0049419 (Acetylsoyasaponin A3)

3D MOL for NP0049419 (Acetylsoyasaponin A3)

3D SDF for NP0049419 (Acetylsoyasaponin A3)

3D-SDF for NP0049419 (Acetylsoyasaponin A3)

PDB for NP0049419 (Acetylsoyasaponin A3)

3D PDB for NP0049419 (Acetylsoyasaponin A3)

SMILES for NP0049419 (Acetylsoyasaponin A3)

INCHI for NP0049419 (Acetylsoyasaponin A3)

Structure for NP0049419 (Acetylsoyasaponin A3)

3D Structure for NP0049419 (Acetylsoyasaponin A3)