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Showing metabocard for Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] (HMDB0033158)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:05 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033158
Secondary Accession Numbers
  • HMDB33158
Metabolite Identification
Common NameProtoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide]
DescriptionProtoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] is found in tea. 13,28-Epoxy-3,16-oleananediol; (3b,13b,16a)-form, 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->4)-[a-L-rhamnopyranosyl-(1->2)]-b-D-glucopyranosyl-(1-> )-b-D-glucuronopyranoside] is a constituent of roots of Siberian ginseng (Eleutherococcus (Acanthopanax) senticosus).
Structure
Data?1563862361
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])


  Mrv0541 02241207572D          

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M  END
Download

3D MOL for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])

HMDB0033158
     RDKit          3D
Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-g...
184194  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])


  Mrv0541 02241207572D          

 86 96  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033158

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC4C(O)C(O)C(OC4OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC58)C(O)CC67C)C4(C)C)C(O)=O)OC3CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75)

> <INCHI_KEY>
GVPGCVCHXXHJLC-UHFFFAOYSA-N

> <FORMULA>
C60H98O26

> <MOLECULAR_WEIGHT>
1235.4045

> <EXACT_MASS>
1234.634633308

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
130.70111803046456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-0.015678161000000135

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.80831175247705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.364645813142785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.692379377299722

> <JCHEM_POLAR_SURFACE_AREA>
401.82000000000005

> <JCHEM_REFRACTIVITY>
289.59130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])

HMDB0033158
     RDKit          3D
Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-g...
184194  0  0  0  0  0  0  0  0999 V2000
   12.4090   -0.6416   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -1.9443    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4371   -1.9016    1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018   -2.6853    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -1.8613    1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -1.4605    3.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124   -1.9908    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -3.4960    3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   -1.6543    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3464    0.1916    2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2038   -1.2716    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6748    0.0417    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6864    0.1258   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6663    1.1294   -2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3649   -0.5607   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774    0.0204   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1597   -1.8905   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -2.5965    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -2.8272   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.4647   -2.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.1101   -4.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -2.1038   -5.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])

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       0.692   5.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.692   3.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.024   3.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.354   3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.354   5.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.024   6.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.687   3.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.017   3.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.017   5.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.687   6.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.344   6.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.344   7.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.017   8.505   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.687   7.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.671   5.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.996   6.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.996   7.740   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.671   8.505   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.318   8.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.318  10.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.996  10.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.671  10.030   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.643   3.128   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.254   1.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.795   1.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.354   6.980   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.017   6.980   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.344   4.666   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.432   6.651   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.085   6.651   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.598  12.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.767  12.125   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.318   5.439   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.978   3.899   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.978   5.439   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.313   6.207   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.648   5.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.648   3.899   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.313   3.128   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.313   7.740   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.648   8.520   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.978   8.520   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.983   6.207   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.983   3.128   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.313   1.588   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.648   0.818   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.983   1.588   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.313   0.818   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.313  -0.723   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.983  -1.496   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.648  -0.723   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.646   1.588   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.981   0.818   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.646  -1.496   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.983  -3.036   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.313  -1.496   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.978  -0.723   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.643  -1.496   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.692  -0.723   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.692   0.818   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.643   1.588   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.978   0.818   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.978   2.348   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.168   1.213   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.024  -1.496   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.643  -3.036   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -8.646  -3.036   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.981  -3.801   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -9.981  -5.344   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.646  -6.117   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.313  -5.344   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -7.313  -3.801   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -5.983  -6.117   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -8.646  -7.657   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -11.318  -6.117   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -11.318  -3.036   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -7.313  -8.428   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -7.313  -9.968   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -5.983 -10.738   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -4.648  -9.968   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -4.648  -8.428   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -5.983  -7.657   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -3.313  -7.657   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -3.313 -10.738   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -5.983 -12.279   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -8.646 -10.738   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31   32                                             
CONECT   22   18   21                                                       
CONECT   23    2   34                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12   30                                                       
CONECT   30   17   29                                                       
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   16                                                            
CONECT   34   23   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   44                                                  
CONECT   39   34   38   45                                                  
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   39   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   55                                                  
CONECT   51   46   50   56                                                  
CONECT   52   48   53                                                       
CONECT   53   52                                                            
CONECT   54   49   67                                                       
CONECT   55   50                                                            
CONECT   56   51   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   66                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   57   61                                                       
CONECT   63   61                                                            
CONECT   64   60                                                            
CONECT   65   59                                                            
CONECT   66   58                                                            
CONECT   67   54   68   72                                                  
CONECT   68   67   69   76                                                  
CONECT   69   68   70   75                                                  
CONECT   70   69   71   74                                                  
CONECT   71   70   72   73                                                  
CONECT   72   67   71                                                       
CONECT   73   71                                                            
CONECT   74   70   77                                                       
CONECT   75   69                                                            
CONECT   76   68                                                            
CONECT   77   74   78   82                                                  
CONECT   78   77   79   86                                                  
CONECT   79   78   80   85                                                  
CONECT   80   79   81   84                                                  
CONECT   81   80   82   83                                                  
CONECT   82   77   81                                                       
CONECT   83   81                                                            
CONECT   84   80                                                            
CONECT   85   79                                                            
CONECT   86   78                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  192    0
END
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3D PDB for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])

COMPND    HMDB0033158
HETATM    1  C1  UNL     1      12.409  -0.642  -0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.737  -1.944   0.442  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.437  -1.902   1.779  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.302  -2.685   2.116  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.217  -1.861   1.908  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.538  -1.461   3.027  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.112  -1.991   2.930  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.176  -3.496   3.028  1.00  0.00           C  
HETATM    9  O3  UNL     1       6.624  -1.654   1.694  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.460  -0.273   1.534  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.346   0.192   2.222  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.313   0.584   1.373  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.068  -0.224   1.570  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.194  -1.622   0.992  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.008  -2.295   1.286  1.00  0.00           O  
HETATM   16  O6  UNL     1       1.995   0.394   0.995  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.337   1.162  -0.147  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.285   1.344  -1.010  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.352   0.536  -2.116  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.164  -0.368  -2.178  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.192  -0.850  -0.928  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.526  -0.607  -0.629  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.721   0.346   0.533  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.198   0.622   0.568  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.013  -0.615   0.940  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.644  -0.813   2.424  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.606  -1.834   0.152  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.443  -2.174  -1.015  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.597  -1.267  -1.343  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.315  -0.950  -0.096  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.792  -2.313   0.383  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.443  -0.271   0.917  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.200  -0.533   2.229  1.00  0.00           C  
HETATM   34  C26 UNL     1      -7.543   0.089   2.235  1.00  0.00           C  
HETATM   35  C27 UNL     1      -8.219   0.360   0.939  1.00  0.00           C  
HETATM   36  O9  UNL     1      -8.394   1.784   0.900  1.00  0.00           O  
HETATM   37  C28 UNL     1      -9.431   2.071   0.060  1.00  0.00           C  
HETATM   38  C29 UNL     1     -10.169   0.761  -0.243  1.00  0.00           C  
HETATM   39  C30 UNL     1     -11.651   0.887  -0.150  1.00  0.00           C  
HETATM   40  C31 UNL     1     -12.246  -0.498  -0.011  1.00  0.00           C  
HETATM   41  C32 UNL     1     -11.715  -1.223   1.193  1.00  0.00           C  
HETATM   42  C33 UNL     1     -12.257  -0.647   2.473  1.00  0.00           C  
HETATM   43  C34 UNL     1     -12.179  -2.672   1.119  1.00  0.00           C  
HETATM   44  C35 UNL     1     -10.204  -1.272   1.221  1.00  0.00           C  
HETATM   45  C36 UNL     1      -9.675   0.042   1.010  1.00  0.00           C  
HETATM   46  C37 UNL     1      -9.686   0.126  -1.506  1.00  0.00           C  
HETATM   47  O10 UNL     1      -9.666   1.129  -2.499  1.00  0.00           O  
HETATM   48  C38 UNL     1      -8.365  -0.561  -1.396  1.00  0.00           C  
HETATM   49  C39 UNL     1      -7.477   0.020  -0.294  1.00  0.00           C  
HETATM   50  C40 UNL     1      -6.848   1.270  -0.926  1.00  0.00           C  
HETATM   51  C41 UNL     1      -2.160  -1.891  -0.255  1.00  0.00           C  
HETATM   52  C42 UNL     1      -1.303  -2.596   0.826  1.00  0.00           C  
HETATM   53  C43 UNL     1      -2.006  -2.827  -1.464  1.00  0.00           C  
HETATM   54  O11 UNL     1       0.537  -1.465  -2.968  1.00  0.00           O  
HETATM   55  C44 UNL     1       1.240  -1.110  -4.101  1.00  0.00           C  
HETATM   56  C45 UNL     1       1.028  -2.104  -5.168  1.00  0.00           C  
HETATM   57  O12 UNL     1       0.276  -3.093  -4.956  1.00  0.00           O  
HETATM   58  O13 UNL     1       1.622  -2.008  -6.414  1.00  0.00           O  
HETATM   59  C46 UNL     1       0.926   0.287  -4.517  1.00  0.00           C  
HETATM   60  O14 UNL     1      -0.390   0.541  -4.816  1.00  0.00           O  
HETATM   61  C47 UNL     1       1.489   1.238  -3.445  1.00  0.00           C  
HETATM   62  O15 UNL     1       2.845   1.372  -3.801  1.00  0.00           O  
HETATM   63  C48 UNL     1       3.092   2.364   0.251  1.00  0.00           C  
HETATM   64  O16 UNL     1       3.870   2.976  -0.706  1.00  0.00           O  
HETATM   65  C49 UNL     1       3.617   4.369  -0.801  1.00  0.00           C  
HETATM   66  O17 UNL     1       4.711   5.089  -0.400  1.00  0.00           O  
HETATM   67  C50 UNL     1       4.820   6.377  -0.817  1.00  0.00           C  
HETATM   68  C51 UNL     1       4.085   7.373   0.066  1.00  0.00           C  
HETATM   69  C52 UNL     1       4.524   6.656  -2.250  1.00  0.00           C  
HETATM   70  O18 UNL     1       5.621   7.231  -2.937  1.00  0.00           O  
HETATM   71  C53 UNL     1       3.977   5.478  -3.019  1.00  0.00           C  
HETATM   72  O19 UNL     1       5.045   4.644  -3.341  1.00  0.00           O  
HETATM   73  C54 UNL     1       3.018   4.745  -2.106  1.00  0.00           C  
HETATM   74  O20 UNL     1       1.823   5.454  -1.953  1.00  0.00           O  
HETATM   75  C55 UNL     1       3.977   2.041   1.476  1.00  0.00           C  
HETATM   76  O21 UNL     1       3.308   2.302   2.643  1.00  0.00           O  
HETATM   77  C56 UNL     1       7.718   0.485   1.794  1.00  0.00           C  
HETATM   78  O22 UNL     1       7.433   1.847   1.754  1.00  0.00           O  
HETATM   79  C57 UNL     1       8.362   0.064   3.067  1.00  0.00           C  
HETATM   80  O23 UNL     1       9.581   0.692   3.300  1.00  0.00           O  
HETATM   81  C58 UNL     1      10.370  -3.896   1.249  1.00  0.00           C  
HETATM   82  O24 UNL     1       9.719  -5.008   1.722  1.00  0.00           O  
HETATM   83  C59 UNL     1       9.982  -3.537  -0.169  1.00  0.00           C  
HETATM   84  O25 UNL     1      10.655  -4.445  -1.023  1.00  0.00           O  
HETATM   85  C60 UNL     1      10.553  -2.172  -0.450  1.00  0.00           C  
HETATM   86  O26 UNL     1      11.050  -2.149  -1.774  1.00  0.00           O  
HETATM   87  H1  UNL     1      13.163  -0.411   0.786  1.00  0.00           H  
HETATM   88  H2  UNL     1      12.961  -0.855  -0.929  1.00  0.00           H  
HETATM   89  H3  UNL     1      11.652   0.149  -0.099  1.00  0.00           H  
HETATM   90  H4  UNL     1      12.491  -2.736   0.212  1.00  0.00           H  
HETATM   91  H5  UNL     1      10.478  -2.942   3.187  1.00  0.00           H  
HETATM   92  H6  UNL     1       8.938  -1.836   3.968  1.00  0.00           H  
HETATM   93  H7  UNL     1       6.489  -1.609   3.771  1.00  0.00           H  
HETATM   94  H8  UNL     1       8.034  -3.886   3.577  1.00  0.00           H  
HETATM   95  H9  UNL     1       6.222  -3.906   3.441  1.00  0.00           H  
HETATM   96  H10 UNL     1       7.208  -3.926   1.982  1.00  0.00           H  
HETATM   97  H11 UNL     1       6.233  -0.169   0.430  1.00  0.00           H  
HETATM   98  H12 UNL     1       4.699   0.379   0.340  1.00  0.00           H  
HETATM   99  H13 UNL     1       2.924  -0.384   2.672  1.00  0.00           H  
HETATM  100  H14 UNL     1       3.977  -2.154   1.584  1.00  0.00           H  
HETATM  101  H15 UNL     1       3.337  -1.636  -0.087  1.00  0.00           H  
HETATM  102  H16 UNL     1       1.952  -3.103   0.752  1.00  0.00           H  
HETATM  103  H17 UNL     1       3.040   0.454  -0.678  1.00  0.00           H  
HETATM  104  H18 UNL     1       2.291  -0.093  -1.981  1.00  0.00           H  
HETATM  105  H19 UNL     1      -0.697   0.153  -2.581  1.00  0.00           H  
HETATM  106  H20 UNL     1      -2.032  -0.142  -1.480  1.00  0.00           H  
HETATM  107  H21 UNL     1      -1.235   1.302   0.228  1.00  0.00           H  
HETATM  108  H22 UNL     1      -1.294   0.035   1.474  1.00  0.00           H  
HETATM  109  H23 UNL     1      -3.383   1.382   1.353  1.00  0.00           H  
HETATM  110  H24 UNL     1      -3.498   1.061  -0.389  1.00  0.00           H  
HETATM  111  H25 UNL     1      -2.587  -1.125   2.537  1.00  0.00           H  
HETATM  112  H26 UNL     1      -3.682   0.199   2.876  1.00  0.00           H  
HETATM  113  H27 UNL     1      -4.249  -1.580   2.893  1.00  0.00           H  
HETATM  114  H28 UNL     1      -3.635  -2.663   0.948  1.00  0.00           H  
HETATM  115  H29 UNL     1      -3.919  -2.288  -1.985  1.00  0.00           H  
HETATM  116  H30 UNL     1      -4.859  -3.216  -0.835  1.00  0.00           H  
HETATM  117  H31 UNL     1      -5.260  -0.496  -2.003  1.00  0.00           H  
HETATM  118  H32 UNL     1      -6.297  -1.907  -1.969  1.00  0.00           H  
HETATM  119  H33 UNL     1      -7.588  -2.324   1.093  1.00  0.00           H  
HETATM  120  H34 UNL     1      -5.972  -2.898   0.835  1.00  0.00           H  
HETATM  121  H35 UNL     1      -7.107  -2.935  -0.499  1.00  0.00           H  
HETATM  122  H36 UNL     1      -5.537   0.859   0.850  1.00  0.00           H  
HETATM  123  H37 UNL     1      -6.227  -1.645   2.429  1.00  0.00           H  
HETATM  124  H38 UNL     1      -5.640  -0.137   3.112  1.00  0.00           H  
HETATM  125  H39 UNL     1      -8.218  -0.624   2.805  1.00  0.00           H  
HETATM  126  H40 UNL     1      -7.550   0.988   2.923  1.00  0.00           H  
HETATM  127  H41 UNL     1      -9.208   2.654  -0.834  1.00  0.00           H  
HETATM  128  H42 UNL     1     -10.169   2.678   0.662  1.00  0.00           H  
HETATM  129  H43 UNL     1     -12.091   1.317  -1.088  1.00  0.00           H  
HETATM  130  H44 UNL     1     -11.929   1.468   0.732  1.00  0.00           H  
HETATM  131  H45 UNL     1     -13.339  -0.361   0.133  1.00  0.00           H  
HETATM  132  H46 UNL     1     -12.129  -1.132  -0.895  1.00  0.00           H  
HETATM  133  H47 UNL     1     -12.380   0.448   2.439  1.00  0.00           H  
HETATM  134  H48 UNL     1     -11.575  -0.950   3.310  1.00  0.00           H  
HETATM  135  H49 UNL     1     -13.227  -1.166   2.686  1.00  0.00           H  
HETATM  136  H50 UNL     1     -11.899  -3.146   2.102  1.00  0.00           H  
HETATM  137  H51 UNL     1     -13.246  -2.771   0.882  1.00  0.00           H  
HETATM  138  H52 UNL     1     -11.528  -3.196   0.360  1.00  0.00           H  
HETATM  139  H53 UNL     1      -9.907  -2.084   0.533  1.00  0.00           H  
HETATM  140  H54 UNL     1      -9.935  -1.637   2.240  1.00  0.00           H  
HETATM  141  H55 UNL     1     -10.083   0.705   1.847  1.00  0.00           H  
HETATM  142  H56 UNL     1     -10.415  -0.622  -1.856  1.00  0.00           H  
HETATM  143  H57 UNL     1      -9.965   0.762  -3.384  1.00  0.00           H  
HETATM  144  H58 UNL     1      -8.452  -1.657  -1.329  1.00  0.00           H  
HETATM  145  H59 UNL     1      -7.837  -0.378  -2.377  1.00  0.00           H  
HETATM  146  H60 UNL     1      -6.928   2.162  -0.242  1.00  0.00           H  
HETATM  147  H61 UNL     1      -7.339   1.565  -1.864  1.00  0.00           H  
HETATM  148  H62 UNL     1      -5.788   1.203  -1.117  1.00  0.00           H  
HETATM  149  H63 UNL     1      -0.667  -1.872   1.370  1.00  0.00           H  
HETATM  150  H64 UNL     1      -1.934  -3.220   1.479  1.00  0.00           H  
HETATM  151  H65 UNL     1      -0.570  -3.297   0.368  1.00  0.00           H  
HETATM  152  H66 UNL     1      -0.952  -3.265  -1.452  1.00  0.00           H  
HETATM  153  H67 UNL     1      -2.641  -3.711  -1.407  1.00  0.00           H  
HETATM  154  H68 UNL     1      -2.009  -2.278  -2.426  1.00  0.00           H  
HETATM  155  H69 UNL     1       2.336  -1.136  -3.875  1.00  0.00           H  
HETATM  156  H70 UNL     1       2.618  -2.231  -6.556  1.00  0.00           H  
HETATM  157  H71 UNL     1       1.488   0.476  -5.489  1.00  0.00           H  
HETATM  158  H72 UNL     1      -0.647   1.488  -4.691  1.00  0.00           H  
HETATM  159  H73 UNL     1       0.922   2.168  -3.533  1.00  0.00           H  
HETATM  160  H74 UNL     1       2.984   2.094  -4.434  1.00  0.00           H  
HETATM  161  H75 UNL     1       2.389   3.133   0.660  1.00  0.00           H  
HETATM  162  H76 UNL     1       2.823   4.567  -0.022  1.00  0.00           H  
HETATM  163  H77 UNL     1       5.915   6.655  -0.675  1.00  0.00           H  
HETATM  164  H78 UNL     1       3.136   6.949   0.409  1.00  0.00           H  
HETATM  165  H79 UNL     1       4.693   7.597   0.992  1.00  0.00           H  
HETATM  166  H80 UNL     1       3.993   8.351  -0.448  1.00  0.00           H  
HETATM  167  H81 UNL     1       3.739   7.451  -2.299  1.00  0.00           H  
HETATM  168  H82 UNL     1       6.289   7.508  -2.248  1.00  0.00           H  
HETATM  169  H83 UNL     1       3.470   5.761  -3.943  1.00  0.00           H  
HETATM  170  H84 UNL     1       5.861   4.839  -2.809  1.00  0.00           H  
HETATM  171  H85 UNL     1       2.737   3.819  -2.647  1.00  0.00           H  
HETATM  172  H86 UNL     1       1.311   5.010  -1.233  1.00  0.00           H  
HETATM  173  H87 UNL     1       4.856   2.698   1.407  1.00  0.00           H  
HETATM  174  H88 UNL     1       3.860   1.967   3.393  1.00  0.00           H  
HETATM  175  H89 UNL     1       8.424   0.253   0.944  1.00  0.00           H  
HETATM  176  H90 UNL     1       7.544   2.278   2.638  1.00  0.00           H  
HETATM  177  H91 UNL     1       7.701   0.291   3.910  1.00  0.00           H  
HETATM  178  H92 UNL     1       9.856   1.262   2.546  1.00  0.00           H  
HETATM  179  H93 UNL     1      11.464  -4.188   1.194  1.00  0.00           H  
HETATM  180  H94 UNL     1       9.933  -5.075   2.687  1.00  0.00           H  
HETATM  181  H95 UNL     1       8.915  -3.621  -0.373  1.00  0.00           H  
HETATM  182  H96 UNL     1      10.907  -5.265  -0.559  1.00  0.00           H  
HETATM  183  H97 UNL     1       9.799  -1.371  -0.421  1.00  0.00           H  
HETATM  184  H98 UNL     1      10.523  -2.801  -2.301  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3   85   90
CONECT    3    4
CONECT    4    5   81   91
CONECT    5    6
CONECT    6    7   79   92
CONECT    7    8    9   93
CONECT    8   94   95   96
CONECT    9   10
CONECT   10   11   77   97
CONECT   11   12
CONECT   12   13   75   98
CONECT   13   14   16   99
CONECT   14   15  100  101
CONECT   15  102
CONECT   16   17
CONECT   17   18   63  103
CONECT   18   19
CONECT   19   20   61  104
CONECT   20   21   54  105
CONECT   21   22
CONECT   22   23   51  106
CONECT   23   24  107  108
CONECT   24   25  109  110
CONECT   25   26   27   32
CONECT   26  111  112  113
CONECT   27   28   51  114
CONECT   28   29  115  116
CONECT   29   30  117  118
CONECT   30   31   32   49
CONECT   31  119  120  121
CONECT   32   33  122
CONECT   33   34  123  124
CONECT   34   35  125  126
CONECT   35   36   45   49
CONECT   36   37
CONECT   37   38  127  128
CONECT   38   39   45   46
CONECT   39   40  129  130
CONECT   40   41  131  132
CONECT   41   42   43   44
CONECT   42  133  134  135
CONECT   43  136  137  138
CONECT   44   45  139  140
CONECT   45  141
CONECT   46   47   48  142
CONECT   47  143
CONECT   48   49  144  145
CONECT   49   50
CONECT   50  146  147  148
CONECT   51   52   53
CONECT   52  149  150  151
CONECT   53  152  153  154
CONECT   54   55
CONECT   55   56   59  155
CONECT   56   57   57   58
CONECT   58  156
CONECT   59   60   61  157
CONECT   60  158
CONECT   61   62  159
CONECT   62  160
CONECT   63   64   75  161
CONECT   64   65
CONECT   65   66   73  162
CONECT   66   67
CONECT   67   68   69  163
CONECT   68  164  165  166
CONECT   69   70   71  167
CONECT   70  168
CONECT   71   72   73  169
CONECT   72  170
CONECT   73   74  171
CONECT   74  172
CONECT   75   76  173
CONECT   76  174
CONECT   77   78   79  175
CONECT   78  176
CONECT   79   80  177
CONECT   80  178
CONECT   81   82   83  179
CONECT   82  180
CONECT   83   84   85  181
CONECT   84  182
CONECT   85   86  183
CONECT   86  184
END
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SMILES for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])

CC1OC(OC2C(C)OC(OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC4C(O)C(O)C(OC4OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC58)C(O)CC67C)C4(C)C)C(O)=O)OC3CO)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0033158 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])

InChI=1S/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)oxane-2-carboxylateGenerator
Chemical FormulaC60H98O26
Average Molecular Weight1235.4045
Monoisotopic Molecular Weight1234.634633308
IUPAC Name5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)oxane-2-carboxylic acid
Traditional Name5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)oxane-2-carboxylic acid
CAS Registry Number137682-21-4
SMILES
CC1OC(OC2C(C)OC(OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC4C(O)C(O)C(OC4OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC58)C(O)CC67C)C4(C)C)C(O)=O)OC3CO)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75)
InChI KeyGVPGCVCHXXHJLC-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Beta-hydroxy acid
  • Oxepane
  • Fatty acyl
  • Oxane
  • Pyran
  • Hydroxy acid
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point230 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP1.18ALOGPS
logP-0.016ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area401.82 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity289.59 m³·mol⁻¹ChemAxon
Polarizability130.7 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.19 minutes32390414
Predicted by Siyang on May 30, 202217.113 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid241.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4024.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid130.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid532.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid850.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)660.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1194.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid715.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1933.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid496.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid480.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate251.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA370.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 10V, Positive-QTOFsplash10-06du-7150906105-ff35cc736a492eb848442016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 20V, Positive-QTOFsplash10-052f-2100904204-f2db7e33d9a18dd0b8142016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 40V, Positive-QTOFsplash10-052g-2110903203-f6e2b10e6d2d87acc6b02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 10V, Negative-QTOFsplash10-014i-6591715003-4ac716a2865103c312612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 20V, Negative-QTOFsplash10-014i-5451914002-e34a1d4b59baf5926afa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 40V, Negative-QTOFsplash10-08fr-2601912001-09ce7f8e2c0a7d2316ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 10V, Positive-QTOFsplash10-000i-2290400000-f25e85e624b7157e04592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 20V, Positive-QTOFsplash10-000i-7491301003-6ba1f71609f3868c3ee62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 40V, Positive-QTOFsplash10-000l-8791300002-22b0c1dec43ddbd6e9de2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 10V, Negative-QTOFsplash10-00lr-2390000000-257bd5a20d3bcc07528b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 20V, Negative-QTOFsplash10-0592-8931001000-53db587486515b99656a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] 40V, Negative-QTOFsplash10-000f-9300202104-a8d6ebd2145c82f6ffbd2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011164
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751384
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.