NP-MRD: Showing NP-Card for Soyasaponin A1 (NP0049173)

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Record Information

Version

1.0

Created at

2022-03-17 21:08:15 UTC

Updated at

2022-03-17 21:08:16 UTC

NP-MRD ID

NP0049173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Soyasaponin A1

Description

Soyasaponin A1 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. Soyasaponin A1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Soyasaponin A1 has been detected, but not quantified in, pulses and soy beans. Soyasaponin A1 is found in Impatiens siculifer. It was first documented in 2000 (PMID: 11413487). This could make soyasaponin A1 a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241218002D          

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M  END


  Mrv0541 02241218002D          

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    5.3586    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2158   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723   -3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 46  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 45  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 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 83  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  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
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 54  1  0  0  0  0
 41 42  1  0  0  0  0
 41 51  1  0  0  0  0
 42 43  2  0  0  0  0
 42 48  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 48  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 58  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 57  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
 59 60  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
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 77  1  0  0  0  0
 64 65  1  0  0  0  0
 64 67  1  0  0  0  0
 65 66  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 74  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 87  1  0  0  0  0
 71 72  1  0  0  0  0
 71 75  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 85  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 87 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)

> <INCHI_KEY>
XFXHYKZIZSNVSQ-UHFFFAOYSA-N

> <FORMULA>
C59H96O29

> <MOLECULAR_WEIGHT>
1269.3761

> <EXACT_MASS>
1268.60372711

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
130.92486864235627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-3.931006284666666

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.805424096282419

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895771888535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685513321157802

> <JCHEM_POLAR_SURFACE_AREA>
473.5100000000002

> <JCHEM_REFRACTIVITY>
292.3764

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-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      -0.666   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.333   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.667   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.676  -0.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.333   4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.333   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.667   3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.002   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.002   1.155   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.334   0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.668   1.155   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.668   2.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.000   3.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.335   2.695   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.670   3.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.658  -0.795   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.175  -0.526   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.334  -5.775   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.668  -6.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.668  -8.084   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.334  -8.854   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.668   5.775   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.000   5.005   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.335   5.775   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.670   0.385   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.335   1.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.000   0.385   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.000  -1.155   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.335  -1.925   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.670  -1.155   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.001  -1.925   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.336  -1.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.671  -1.925   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.000 -10.394   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.000  -8.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.335  -8.084   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.670  -8.854   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.670 -10.394   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.001   7.315   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.001   5.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.668   5.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.666   5.775   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.001   5.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.001   3.465   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.666   2.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.668   1.925   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.668   3.465   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.001   2.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.335   3.465   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.335   5.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.667   4.235   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.323   9.265   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.335   8.084   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.344   9.265   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.002   8.084   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.667   7.315   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.667   5.775   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.002   5.005   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.336   5.775   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.336   7.315   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.668   8.084   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.003   7.315   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.003   5.775   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.668   5.005   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.668   3.465   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      11.335   5.005   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      12.670   5.775   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      12.670   7.315   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      14.004   8.084   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.336   7.315   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      16.671   8.084   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.004   3.465   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      14.004   5.005   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.336   5.775   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      16.671   5.005   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      11.335   8.084   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -15.336  -4.235   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -14.001  -3.465   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -12.670  -4.235   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.335  -3.465   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -10.000  -4.235   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -10.000  -5.775   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -11.335  -6.544   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -12.670  -5.775   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       0.104   1.360   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      14.004   9.624   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      12.670  10.394   0.000  0.00  0.00           O+0
CONECT    1    2   46                                                       
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   45                                             
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   83                                                  
CONECT   21   20   22   36                                                  
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   29   31   81                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   79                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   21   35   37                                                  
CONECT   37   36   38   84                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   41   54                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45    7   44   46                                                  
CONECT   46    1   45   48   86                                             
CONECT   47   48                                                            
CONECT   48   42   46   47   49                                             
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   41   50   52   58                                             
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   40   53   55   57                                             
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   54   56   58                                                  
CONECT   58   51   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   77                                                  
CONECT   64   63   65   67                                                  
CONECT   65   60   64   66                                                  
CONECT   66   65                                                            
CONECT   67   64   68                                                       
CONECT   68   67   69   74                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   87                                                  
CONECT   71   70   72   75                                                  
CONECT   72   71                                                            
CONECT   73   74                                                            
CONECT   74   68   73   75                                                  
CONECT   75   71   74   76                                                  
CONECT   76   75                                                            
CONECT   77   63                                                            
CONECT   78   79                                                            
CONECT   79   32   78   80                                                  
CONECT   80   79   81   85                                                  
CONECT   81   30   80   82                                                  
CONECT   82   81   83                                                       
CONECT   83   20   82   84                                                  
CONECT   84   37   83                                                       
CONECT   85   80                                                            
CONECT   86   46                                                            
CONECT   87   70   88                                                       
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

Value	Source
6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₅₉H₉₆O₂₉

Average Mass

1269.3761 Da

Monoisotopic Mass

1268.60373 Da

IUPAC Name

6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

78693-94-4

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O

InChI Identifier

InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)

InChI Key

XFXHYKZIZSNVSQ-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
Impatiens siculifer	Plant	KNApSAcK

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
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Pyran
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	-0.66	ALOGPS
logP	-3.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	473.51 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	292.38 m³·mol⁻¹	ChemAxon
Polarizability	130.92 Å³	ChemAxon
Number of Rings	10	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

HMDB0038606

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157242

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 Soyasaponin A1 (NP0049173)

MOL for NP0049173 (Soyasaponin A1)

3D MOL for NP0049173 (Soyasaponin A1)

3D SDF for NP0049173 (Soyasaponin A1)

3D-SDF for NP0049173 (Soyasaponin A1)

PDB for NP0049173 (Soyasaponin A1)

3D PDB for NP0049173 (Soyasaponin A1)

SMILES for NP0049173 (Soyasaponin A1)

INCHI for NP0049173 (Soyasaponin A1)

Structure for NP0049173 (Soyasaponin A1)

3D Structure for NP0049173 (Soyasaponin A1)