NP-MRD: Showing NP-Card for Bersimoside I (NP0049376)

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Record Information

Version

1.0

Created at

2022-03-17 21:11:33 UTC

Updated at

2022-03-17 21:11:33 UTC

NP-MRD ID

NP0049376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bersimoside I

Description

Bersimoside I 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. Bersimoside I is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Bersimoside I has been detected, but not quantified in, common pea and tea. Bersimoside I is found in Trifolium alexandrinum, Trifolium incarnatum and Trifolium resupinatum. It was first documented in 2000 (PMID: 11413487). This could make bersimoside I a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241217452D          

 88 97  0  0  0  0            999 V2000
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M  END


  Mrv0541 02241217452D          

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   -4.2863   -6.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7148   -5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -4.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585   -1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -2.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 86  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 86  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  2  0  0  0  0
 28 37  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
 31 40  1  0  0  0  0
 32 37  1  0  0  0  0
 32 78  1  0  0  0  0
 32 88  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 80  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 81  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 59  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 55  1  0  0  0  0
 48 49  1  0  0  0  0
 48 58  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 71  1  0  0  0  0
 52 53  1  0  0  0  0
 52 67  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  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
 61 62  1  0  0  0  0
 61 73  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 75  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 77  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
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H98O28/c1-23-33(65)37(69)43(75)50(79-23)86-47-40(72)36(68)28(21-63)82-53(47)88-48-42(74)41(73)45(49(77)78)85-54(48)83-31-12-13-57(5)29(58(31,6)22-64)11-14-60(8)30(57)10-9-24-25-17-55(2,3)18-32(56(25,4)15-16-59(24,60)7)84-52-46(39(71)35(67)27(20-62)81-52)87-51-44(76)38(70)34(66)26(19-61)80-51/h9,23,25-48,50-54,61-76H,10-22H2,1-8H3,(H,77,78)

> <INCHI_KEY>
OGJALRFDUFLIDX-UHFFFAOYSA-N

> <FORMULA>
C60H98O28

> <MOLECULAR_WEIGHT>
1267.4033

> <EXACT_MASS>
1266.624462552

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
132.4998894930983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-2.5954351129999993

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.908587739801897

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957721873736

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685509814846295

> <JCHEM_POLAR_SURFACE_AREA>
453.28000000000014

> <JCHEM_REFRACTIVITY>
295.5877

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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-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       6.669   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.669   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.001   3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.667   3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.002   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.669   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.334   7.699   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.669   8.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669  10.009   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.334  10.779   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.667  12.319   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.667  10.779   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  10.009   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   8.469   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.001   7.699   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.001   6.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.667   6.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.002   5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337   6.159   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.001  10.779   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.001  12.319   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.667   7.699   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.000   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.000   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.668   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.333   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.001   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.001   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.333   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.669   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.334   3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.334   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.000   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.668   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.668   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.333   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.333   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.668   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.000  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.669  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.669   0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.001   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.668   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335  -7.699   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.669  -8.469   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.669 -10.009   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.335 -10.779   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.001   3.080   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.669   3.850   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -10.668  -1.540   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.001  -1.540   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.001  -3.080   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.668  -3.080   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -12.002  -3.850   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.669  -3.850   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.001 -12.319   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -8.001 -10.779   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.336 -10.009   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.668 -10.779   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -9.336  -8.469   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -8.001  -7.699   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -8.001  -6.159   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -10.668  -6.159   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -12.002  -5.390   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -13.337  -6.159   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -10.668  -7.699   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       1.333  -0.770   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.001  -1.540   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.333  -0.770   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.668  -1.540   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.677  -2.720   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -3.656  -2.720   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -3.130  -4.165   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       6.325   7.340   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.334   6.159   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       4.344   7.340   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       2.103  -0.565   0.000  0.00  0.00           C+0
CONECT    1    2   86                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   17                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    4   18   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21    6   20   22                                                  
CONECT   22   21                                                            
CONECT   23   11   15   24                                                  
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   27   86                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   37   78   88                                             
CONECT   33   34                                                            
CONECT   34    2   27   33   35                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   28   32   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   31   39   41   80                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   81                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49   58                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   50   52   71                                                  
CONECT   52   51   53   67                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   47   54   56                                                  
CONECT   56   55                                                            
CONECT   57   58                                                            
CONECT   58   48   57   59                                                  
CONECT   59   45   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   73                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   75                                                  
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   52   66   68                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   51   70   72                                                  
CONECT   72   71   73                                                       
CONECT   73   61   72   74                                                  
CONECT   74   73   75   77                                                  
CONECT   75   63   74   76                                                  
CONECT   76   75                                                            
CONECT   77   74                                                            
CONECT   78   32   79                                                       
CONECT   79   78   80                                                       
CONECT   80   40   79   81                                                  
CONECT   81   43   80   82   83                                             
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83                                                            
CONECT   85   86                                                            
CONECT   86    1   26   85   87                                             
CONECT   87   86                                                            
CONECT   88   32                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₆₀H₉₈O₂₈

Average Mass

1267.4033 Da

Monoisotopic Mass

1266.62446 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

130444-08-5

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C60H98O28/c1-23-33(65)37(69)43(75)50(79-23)86-47-40(72)36(68)28(21-63)82-53(47)88-48-42(74)41(73)45(49(77)78)85-54(48)83-31-12-13-57(5)29(58(31,6)22-64)11-14-60(8)30(57)10-9-24-25-17-55(2,3)18-32(56(25,4)15-16-59(24,60)7)84-52-46(39(71)35(67)27(20-62)81-52)87-51-44(76)38(70)34(66)26(19-61)80-51/h9,23,25-48,50-54,61-76H,10-22H2,1-8H3,(H,77,78)

InChI Key

OGJALRFDUFLIDX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pisum sativum	FooDB	KNAPSACK
Trifolium alexandrinum	LOTUS Database	35616633
Trifolium incarnatum	Plant	KNApSAcK
Trifolium resupinatum	LOTUS Database	35616633

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
Pyran
Hydroxy acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
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	0.14	ALOGPS
logP	-2.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	453.28 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	295.59 m³·mol⁻¹	ChemAxon
Polarizability	132.5 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

HMDB0039330

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018883

KNApSAcK ID

C00032762

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

131752608

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 Bersimoside I (NP0049376)

MOL for NP0049376 (Bersimoside I)

3D MOL for NP0049376 (Bersimoside I)

3D SDF for NP0049376 (Bersimoside I)

3D-SDF for NP0049376 (Bersimoside I)

PDB for NP0049376 (Bersimoside I)

3D PDB for NP0049376 (Bersimoside I)

SMILES for NP0049376 (Bersimoside I)

INCHI for NP0049376 (Bersimoside I)

Structure for NP0049376 (Bersimoside I)

3D Structure for NP0049376 (Bersimoside I)