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Showing metabocard for (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside (HMDB0035347)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:19:00 UTC
Update Date2022-03-07 02:54:28 UTC
HMDB IDHMDB0035347
Secondary Accession Numbers
  • HMDB35347
Metabolite Identification
Common Name(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside
Description(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

  Mrv0541 02241209002D          

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M  END
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3D MOL for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

HMDB0035347
     RDKit          3D
(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rh...
166173  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

  Mrv0541 02241209002D          

 76 83  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3(O)CCC4(C)C3C(O)CC3C5(C)CCC(O)C(C)(C)C5C(CC43C)OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H90O23/c1-22(2)11-10-13-52(9,76-47-41(75-46-40(67)36(63)33(60)27(19-54)73-46)37(64)34(61)28(74-47)21-70-44-39(66)35(62)31(58)23(3)71-44)53(68)16-15-50(7)42(53)24(55)17-29-49(6)14-12-30(57)48(4,5)43(49)26(18-51(29,50)8)72-45-38(65)32(59)25(56)20-69-45/h11,23-47,54-68H,10,12-21H2,1-9H3

> <INCHI_KEY>
OZEDEQJLFBHIEM-UHFFFAOYSA-N

> <FORMULA>
C53H90O23

> <MOLECULAR_WEIGHT>
1095.2679

> <EXACT_MASS>
1094.587289186

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
115.74994979393523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3,4-dihydroxy-6-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-2.222713974000002

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186672325087496

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.753189389874882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489652750535706

> <JCHEM_POLAR_SURFACE_AREA>
377.2900000000001

> <JCHEM_REFRACTIVITY>
262.32770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3,4-dihydroxy-6-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

HMDB0035347
     RDKit          3D
(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rh...
166173  0  0  0  0  0  0  0  0999 V2000
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   -3.7569   -0.4113    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -2.2175   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806   -2.8631   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1977   -0.9887   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8777    1.8284    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603    1.7988    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -0.9618    3.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -1.6666    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.4889    6.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -2.1548    5.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

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      -8.913  -0.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.913  -2.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.579  -3.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.249  -2.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.249  -0.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.579  -0.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.915  -3.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.585  -2.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.585  -0.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.915  -0.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.257  -0.230   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.257   1.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.585   2.069   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.915   1.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.800  -0.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.096   0.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.800   1.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.800   3.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.533   4.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.866   3.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.199   4.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.533   3.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.866   4.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.533   1.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.133   4.083   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.800   4.856   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.667   2.249   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.257  -1.771   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.585   3.610   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.585   0.538   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.249   0.538   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.350  -4.643   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.811  -4.643   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.248  -3.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.402   6.346   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.095   6.721   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.517   8.204   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.443   9.311   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.054   8.936   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.481   7.451   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.976   7.073   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.133  10.043   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.864  10.793   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.012   8.578   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.083   7.471   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.624   7.471   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.395   6.136   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.937   6.136   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.707   7.471   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.937   8.805   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.395   8.805   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.624  10.140   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.707  10.140   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.248   7.471   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.707   4.800   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.466   6.675   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.237   8.011   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.780   8.011   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.554   6.675   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.780   5.337   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.237   5.337   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.466   4.003   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.554   4.003   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.095   6.675   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.554   9.347   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.780  10.683   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.915  -4.851   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -4.517  -6.341   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -5.594  -7.443   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.180  -8.925   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.693  -9.308   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.619  -8.211   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.032  -6.734   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -1.951  -5.637   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -1.126  -8.594   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -3.279 -10.793   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   67                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   29                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18   27                                             
CONECT   18   17   19   25   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   18   35                                                       
CONECT   27   17                                                            
CONECT   28   11                                                            
CONECT   29   13                                                            
CONECT   30    9                                                            
CONECT   31    5                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    2                                                            
CONECT   35   26   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   56                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   41   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   56   60   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58   66                                                       
CONECT   66   65                                                            
CONECT   67    7   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73   75                                                  
CONECT   73   68   72   74                                                  
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76   71                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
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3D PDB for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

COMPND    HMDB0035347
HETATM    1  C1  UNL     1       6.058  -3.128  -0.807  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.007  -4.084  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.107  -5.480  -0.893  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.995  -3.727   0.333  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.905  -4.584   0.778  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.517  -4.260   0.430  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.928  -2.971   0.876  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.543  -3.003   0.381  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.535  -1.861   0.255  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.363  -1.787  -1.096  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.450  -0.710  -1.339  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.207  -0.514  -2.692  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.301  -0.550  -2.844  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.779  -0.316  -4.100  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.512   0.908  -4.650  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.693   1.645  -4.884  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.275   2.932  -5.270  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.409   3.929  -5.222  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.753   2.894  -6.690  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.604   3.561  -7.553  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.629   1.437  -7.106  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.905   1.310  -8.269  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.858   0.738  -5.993  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.477   1.175  -5.974  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.728  -1.616  -3.580  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.193  -2.680  -3.494  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.129  -2.034  -3.340  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.025  -1.714  -4.312  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.546  -1.500  -1.956  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.786  -0.123  -2.038  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.100   0.173  -1.800  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.127   0.967  -0.640  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.315   1.653  -0.559  1.00  0.00           C  
HETATM   34  C23 UNL     1       5.558   2.183   0.861  1.00  0.00           C  
HETATM   35  O12 UNL     1       6.778   2.857   0.819  1.00  0.00           O  
HETATM   36  C24 UNL     1       5.179   2.887  -1.433  1.00  0.00           C  
HETATM   37  O13 UNL     1       4.418   3.866  -0.771  1.00  0.00           O  
HETATM   38  C25 UNL     1       4.411   2.502  -2.673  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.993   3.181  -3.756  1.00  0.00           O  
HETATM   40  C26 UNL     1       4.658   1.030  -2.923  1.00  0.00           C  
HETATM   41  O15 UNL     1       6.021   0.862  -3.105  1.00  0.00           O  
HETATM   42  C27 UNL     1       0.909  -2.751   2.370  1.00  0.00           C  
HETATM   43  O16 UNL     1       2.247  -2.632   2.780  1.00  0.00           O  
HETATM   44  C28 UNL     1       0.182  -3.797   3.130  1.00  0.00           C  
HETATM   45  C29 UNL     1      -0.952  -3.132   3.919  1.00  0.00           C  
HETATM   46  C30 UNL     1      -0.483  -1.760   4.055  1.00  0.00           C  
HETATM   47  C31 UNL     1       0.407  -1.735   5.277  1.00  0.00           C  
HETATM   48  C32 UNL     1       0.180  -1.499   2.757  1.00  0.00           C  
HETATM   49  C33 UNL     1       0.960  -0.248   2.849  1.00  0.00           C  
HETATM   50  O17 UNL     1       2.336  -0.472   2.967  1.00  0.00           O  
HETATM   51  C34 UNL     1       0.539   0.702   3.923  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.877   0.648   4.372  1.00  0.00           C  
HETATM   53  C36 UNL     1      -1.746   1.830   3.978  1.00  0.00           C  
HETATM   54  C37 UNL     1      -2.858   1.830   5.077  1.00  0.00           C  
HETATM   55  C38 UNL     1      -1.021   3.093   4.254  1.00  0.00           C  
HETATM   56  C39 UNL     1      -0.528   3.884   3.106  1.00  0.00           C  
HETATM   57  C40 UNL     1      -0.652   3.281   1.770  1.00  0.00           C  
HETATM   58  O18 UNL     1      -0.555   4.312   0.799  1.00  0.00           O  
HETATM   59  C41 UNL     1      -1.945   2.555   1.528  1.00  0.00           C  
HETATM   60  C42 UNL     1      -1.670   1.780   0.255  1.00  0.00           C  
HETATM   61  C43 UNL     1      -2.905   3.659   1.098  1.00  0.00           C  
HETATM   62  C44 UNL     1      -2.467   1.734   2.674  1.00  0.00           C  
HETATM   63  C45 UNL     1      -2.884   0.362   2.295  1.00  0.00           C  
HETATM   64  O19 UNL     1      -4.269   0.290   2.000  1.00  0.00           O  
HETATM   65  C46 UNL     1      -4.648  -0.171   0.804  1.00  0.00           C  
HETATM   66  O20 UNL     1      -5.344  -1.390   0.846  1.00  0.00           O  
HETATM   67  C47 UNL     1      -5.514  -1.928  -0.411  1.00  0.00           C  
HETATM   68  C48 UNL     1      -6.079  -0.996  -1.415  1.00  0.00           C  
HETATM   69  O21 UNL     1      -5.918  -1.441  -2.728  1.00  0.00           O  
HETATM   70  C49 UNL     1      -5.615   0.416  -1.356  1.00  0.00           C  
HETATM   71  O22 UNL     1      -4.422   0.614  -2.073  1.00  0.00           O  
HETATM   72  C50 UNL     1      -5.438   0.868   0.053  1.00  0.00           C  
HETATM   73  O23 UNL     1      -6.702   1.068   0.614  1.00  0.00           O  
HETATM   74  C51 UNL     1      -2.661  -0.734   3.279  1.00  0.00           C  
HETATM   75  C52 UNL     1      -1.567  -0.679   4.255  1.00  0.00           C  
HETATM   76  C53 UNL     1      -2.175  -1.113   5.614  1.00  0.00           C  
HETATM   77  H1  UNL     1       7.078  -3.609  -0.760  1.00  0.00           H  
HETATM   78  H2  UNL     1       6.139  -2.270  -0.077  1.00  0.00           H  
HETATM   79  H3  UNL     1       5.948  -2.747  -1.837  1.00  0.00           H  
HETATM   80  H4  UNL     1       5.319  -6.211  -0.087  1.00  0.00           H  
HETATM   81  H5  UNL     1       5.929  -5.593  -1.642  1.00  0.00           H  
HETATM   82  H6  UNL     1       4.174  -5.714  -1.447  1.00  0.00           H  
HETATM   83  H7  UNL     1       3.949  -2.672   0.670  1.00  0.00           H  
HETATM   84  H8  UNL     1       3.201  -5.629   0.407  1.00  0.00           H  
HETATM   85  H9  UNL     1       2.997  -4.684   1.882  1.00  0.00           H  
HETATM   86  H10 UNL     1       1.275  -4.474  -0.649  1.00  0.00           H  
HETATM   87  H11 UNL     1       0.876  -5.062   0.947  1.00  0.00           H  
HETATM   88  H12 UNL     1      -0.658  -3.669  -0.472  1.00  0.00           H  
HETATM   89  H13 UNL     1      -1.120  -3.430   1.220  1.00  0.00           H  
HETATM   90  H14 UNL     1      -0.877  -1.998   0.062  1.00  0.00           H  
HETATM   91  H15 UNL     1       0.874  -2.717  -1.444  1.00  0.00           H  
HETATM   92  H16 UNL     1       0.525   0.484  -3.054  1.00  0.00           H  
HETATM   93  H17 UNL     1      -1.697   0.246  -2.179  1.00  0.00           H  
HETATM   94  H18 UNL     1      -1.724  -1.508  -2.460  1.00  0.00           H  
HETATM   95  H19 UNL     1      -0.892   1.571  -4.032  1.00  0.00           H  
HETATM   96  H20 UNL     1      -1.487   3.323  -4.567  1.00  0.00           H  
HETATM   97  H21 UNL     1      -3.120   4.755  -5.910  1.00  0.00           H  
HETATM   98  H22 UNL     1      -3.538   4.380  -4.226  1.00  0.00           H  
HETATM   99  H23 UNL     1      -4.351   3.507  -5.642  1.00  0.00           H  
HETATM  100  H24 UNL     1      -0.753   3.370  -6.778  1.00  0.00           H  
HETATM  101  H25 UNL     1      -3.427   3.083  -7.754  1.00  0.00           H  
HETATM  102  H26 UNL     1      -2.626   0.953  -7.135  1.00  0.00           H  
HETATM  103  H27 UNL     1      -1.225   1.986  -8.902  1.00  0.00           H  
HETATM  104  H28 UNL     1      -0.811  -0.346  -6.308  1.00  0.00           H  
HETATM  105  H29 UNL     1       0.652   1.837  -6.702  1.00  0.00           H  
HETATM  106  H30 UNL     1       0.632  -1.255  -4.638  1.00  0.00           H  
HETATM  107  H31 UNL     1      -0.430  -3.044  -4.382  1.00  0.00           H  
HETATM  108  H32 UNL     1       2.140  -3.146  -3.220  1.00  0.00           H  
HETATM  109  H33 UNL     1       2.684  -0.987  -4.872  1.00  0.00           H  
HETATM  110  H34 UNL     1       3.480  -1.971  -1.733  1.00  0.00           H  
HETATM  111  H35 UNL     1       4.733  -0.696  -1.587  1.00  0.00           H  
HETATM  112  H36 UNL     1       6.194   1.045  -0.792  1.00  0.00           H  
HETATM  113  H37 UNL     1       5.607   1.279   1.505  1.00  0.00           H  
HETATM  114  H38 UNL     1       4.749   2.874   1.125  1.00  0.00           H  
HETATM  115  H39 UNL     1       7.235   2.772  -0.048  1.00  0.00           H  
HETATM  116  H40 UNL     1       6.144   3.341  -1.682  1.00  0.00           H  
HETATM  117  H41 UNL     1       3.576   4.082  -1.259  1.00  0.00           H  
HETATM  118  H42 UNL     1       3.330   2.720  -2.587  1.00  0.00           H  
HETATM  119  H43 UNL     1       4.359   3.818  -4.182  1.00  0.00           H  
HETATM  120  H44 UNL     1       4.166   0.798  -3.891  1.00  0.00           H  
HETATM  121  H45 UNL     1       6.281   1.351  -3.906  1.00  0.00           H  
HETATM  122  H46 UNL     1       2.346  -3.229   3.575  1.00  0.00           H  
HETATM  123  H47 UNL     1      -0.225  -4.641   2.574  1.00  0.00           H  
HETATM  124  H48 UNL     1       0.929  -4.264   3.843  1.00  0.00           H  
HETATM  125  H49 UNL     1      -1.877  -3.388   3.465  1.00  0.00           H  
HETATM  126  H50 UNL     1      -0.941  -3.676   4.916  1.00  0.00           H  
HETATM  127  H51 UNL     1       0.072  -0.968   6.038  1.00  0.00           H  
HETATM  128  H52 UNL     1       0.300  -2.679   5.903  1.00  0.00           H  
HETATM  129  H53 UNL     1       1.474  -1.693   5.085  1.00  0.00           H  
HETATM  130  H54 UNL     1      -0.641  -1.402   1.992  1.00  0.00           H  
HETATM  131  H55 UNL     1       0.844   0.286   1.857  1.00  0.00           H  
HETATM  132  H56 UNL     1       2.710  -0.048   3.773  1.00  0.00           H  
HETATM  133  H57 UNL     1       1.303   0.613   4.765  1.00  0.00           H  
HETATM  134  H58 UNL     1       0.835   1.726   3.582  1.00  0.00           H  
HETATM  135  H59 UNL     1      -0.772   0.803   5.505  1.00  0.00           H  
HETATM  136  H60 UNL     1      -2.427   1.787   6.069  1.00  0.00           H  
HETATM  137  H61 UNL     1      -3.680   1.177   4.828  1.00  0.00           H  
HETATM  138  H62 UNL     1      -3.301   2.874   5.010  1.00  0.00           H  
HETATM  139  H63 UNL     1      -1.605   3.835   4.891  1.00  0.00           H  
HETATM  140  H64 UNL     1      -0.160   2.860   4.958  1.00  0.00           H  
HETATM  141  H65 UNL     1       0.571   4.119   3.254  1.00  0.00           H  
HETATM  142  H66 UNL     1      -0.977   4.925   3.042  1.00  0.00           H  
HETATM  143  H67 UNL     1       0.205   2.603   1.480  1.00  0.00           H  
HETATM  144  H68 UNL     1       0.390   4.569   0.777  1.00  0.00           H  
HETATM  145  H69 UNL     1      -0.898   0.995   0.368  1.00  0.00           H  
HETATM  146  H70 UNL     1      -2.550   1.533  -0.316  1.00  0.00           H  
HETATM  147  H71 UNL     1      -1.134   2.534  -0.413  1.00  0.00           H  
HETATM  148  H72 UNL     1      -3.870   3.398   1.613  1.00  0.00           H  
HETATM  149  H73 UNL     1      -3.069   3.605   0.028  1.00  0.00           H  
HETATM  150  H74 UNL     1      -2.572   4.658   1.453  1.00  0.00           H  
HETATM  151  H75 UNL     1      -3.463   2.269   2.882  1.00  0.00           H  
HETATM  152  H76 UNL     1      -2.403   0.070   1.346  1.00  0.00           H  
HETATM  153  H77 UNL     1      -3.757  -0.411   0.189  1.00  0.00           H  
HETATM  154  H78 UNL     1      -4.480  -2.218  -0.764  1.00  0.00           H  
HETATM  155  H79 UNL     1      -6.081  -2.863  -0.343  1.00  0.00           H  
HETATM  156  H80 UNL     1      -7.198  -0.989  -1.248  1.00  0.00           H  
HETATM  157  H81 UNL     1      -5.715  -2.421  -2.755  1.00  0.00           H  
HETATM  158  H82 UNL     1      -6.346   1.125  -1.825  1.00  0.00           H  
HETATM  159  H83 UNL     1      -4.497   1.292  -2.762  1.00  0.00           H  
HETATM  160  H84 UNL     1      -4.878   1.828   0.120  1.00  0.00           H  
HETATM  161  H85 UNL     1      -6.660   1.799   1.282  1.00  0.00           H  
HETATM  162  H86 UNL     1      -3.659  -0.962   3.773  1.00  0.00           H  
HETATM  163  H87 UNL     1      -2.533  -1.667   2.657  1.00  0.00           H  
HETATM  164  H88 UNL     1      -1.838  -0.489   6.440  1.00  0.00           H  
HETATM  165  H89 UNL     1      -1.974  -2.155   5.864  1.00  0.00           H  
HETATM  166  H90 UNL     1      -3.306  -1.064   5.567  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4    4
CONECT    3   80   81   82
CONECT    4    5   83
CONECT    5    6   84   85
CONECT    6    7   86   87
CONECT    7    8    9   42
CONECT    8   88   89   90
CONECT    9   10
CONECT   10   11   29   91
CONECT   11   12
CONECT   12   13   25   92
CONECT   13   14   93   94
CONECT   14   15
CONECT   15   16   23   95
CONECT   16   17
CONECT   17   18   19   96
CONECT   18   97   98   99
CONECT   19   20   21  100
CONECT   20  101
CONECT   21   22   23  102
CONECT   22  103
CONECT   23   24  104
CONECT   24  105
CONECT   25   26   27  106
CONECT   26  107
CONECT   27   28   29  108
CONECT   28  109
CONECT   29   30  110
CONECT   30   31
CONECT   31   32   40  111
CONECT   32   33
CONECT   33   34   36  112
CONECT   34   35  113  114
CONECT   35  115
CONECT   36   37   38  116
CONECT   37  117
CONECT   38   39   40  118
CONECT   39  119
CONECT   40   41  120
CONECT   41  121
CONECT   42   43   44   48
CONECT   43  122
CONECT   44   45  123  124
CONECT   45   46  125  126
CONECT   46   47   48   75
CONECT   47  127  128  129
CONECT   48   49  130
CONECT   49   50   51  131
CONECT   50  132
CONECT   51   52  133  134
CONECT   52   53   75  135
CONECT   53   54   55   62
CONECT   54  136  137  138
CONECT   55   56  139  140
CONECT   56   57  141  142
CONECT   57   58   59  143
CONECT   58  144
CONECT   59   60   61   62
CONECT   60  145  146  147
CONECT   61  148  149  150
CONECT   62   63  151
CONECT   63   64   74  152
CONECT   64   65
CONECT   65   66   72  153
CONECT   66   67
CONECT   67   68  154  155
CONECT   68   69   70  156
CONECT   69  157
CONECT   70   71   72  158
CONECT   71  159
CONECT   72   73  160
CONECT   73  161
CONECT   74   75  162  163
CONECT   75   76
CONECT   76  164  165  166
END
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SMILES for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3(O)CCC4(C)C3C(O)CC3C5(C)CCC(O)C(C)(C)C5C(CC43C)OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0035347 ((3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside)

InChI=1S/C53H90O23/c1-22(2)11-10-13-52(9,76-47-41(75-46-40(67)36(63)33(60)27(19-54)73-46)37(64)34(61)28(74-47)21-70-44-39(66)35(62)31(58)23(3)71-44)53(68)16-15-50(7)42(53)24(55)17-29-49(6)14-12-30(57)48(4,5)43(49)26(18-51(29,50)8)72-45-38(65)32(59)25(56)20-69-45/h11,23-47,54-68H,10,12-21H2,1-9H3
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SynonymsNot Available
Chemical FormulaC53H90O23
Average Molecular Weight1095.2679
Monoisotopic Molecular Weight1094.587289186
IUPAC Name2-({3,4-dihydroxy-6-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol
Traditional Name2-({3,4-dihydroxy-6-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol
CAS Registry Number251101-56-1
SMILES
CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3(O)CCC4(C)C3C(O)CC3C5(C)CCC(O)C(C)(C)C5C(CC43C)OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H90O23/c1-22(2)11-10-13-52(9,76-47-41(75-46-40(67)36(63)33(60)27(19-54)73-46)37(64)34(61)28(74-47)21-70-44-39(66)35(62)31(58)23(3)71-44)53(68)16-15-50(7)42(53)24(55)17-29-49(6)14-12-30(57)48(4,5)43(49)26(18-51(29,50)8)72-45-38(65)32(59)25(56)20-69-45/h11,23-47,54-68H,10,12-21H2,1-9H3
InChI KeyOZEDEQJLFBHIEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Oligosaccharide
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 17-hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014019
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751718
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.