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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:54:59 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036745

Secondary Accession Numbers

HMDB36745

Metabolite Identification

Common Name

(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate

Description

(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241209242D          

 40 44  0  0  0  0            999 V2000
   -2.1427   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2275   -3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
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  6 24  1  0  0  0  0
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 35 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END

HMDB0036745
     RDKit          3D
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate
 90 94  0  0  0  0  0  0  0  0999 V2000
    5.5727   -2.4127   -3.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209242D          

 40 44  0  0  0  0            999 V2000
   -2.1427   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2275   -3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
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 13 30  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036745

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38)

> <INCHI_KEY>
NKUPBVVFDCQLGE-UHFFFAOYSA-N

> <FORMULA>
C34H50O6

> <MOLECULAR_WEIGHT>
554.7572

> <EXACT_MASS>
554.360739332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.41560672445699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
5.939915317333334

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659392590320448

> <JCHEM_PKA_STRONGEST_BASIC>
-6.707961605575617

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
153.9459

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036745
     RDKit          3D
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate
 90 94  0  0  0  0  0  0  0  0999 V2000
    5.5727   -2.4127   -3.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5556   -3.0382   -1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.1951   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -1.0079   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1635    1.4672    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    0.8154    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2693   -2.5243   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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      -4.000  -2.561   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.334  -3.331   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001  -3.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.354  -2.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -1.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.103  -2.356   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.104  -0.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.104   1.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.333   2.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668   1.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.002   2.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.002   3.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.668   4.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.656  -4.512   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.665  -3.331   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.677  -4.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   0.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -1.021   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.665  -0.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.000  -1.021   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.334  -0.251   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.668  -1.791   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.668  -0.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.002  -1.021   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -0.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.288   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.669   2.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.669   3.598   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   4.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   5.908   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.669  -1.021   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.669   0.519   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.004   1.288   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.669  -1.021   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.004  -0.251   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.669  -2.561   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.422  -4.419   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.906  -4.001   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.025  -5.908   0.000  0.00  0.00           O+0
CONECT    1    2   16   21                                                  
CONECT    2    1   38                                                       
CONECT    3    4   16   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   24                                             
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    1    3   15   17                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    3    8   18   20                                             
CONECT   20   19   21                                                       
CONECT   21    1   20   22                                                  
CONECT   22   21   35                                                       
CONECT   23   24                                                            
CONECT   24    6   11   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   12   26   28   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   13   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   27   32   34                                                  
CONECT   34   33                                                            
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    2   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0036745
HETATM    1  C1  UNL     1       5.573  -2.413  -3.517  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.131  -2.221  -2.112  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.556  -3.038  -1.247  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.284  -1.195  -1.718  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.857  -1.008  -0.367  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.357  -1.172  -0.392  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.689  -0.838   0.932  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.010  -2.037   1.839  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.219   0.420   1.506  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.164   1.467   1.830  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.111   0.815   2.648  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.602  -0.241   1.829  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.958  -1.321   2.843  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.223  -0.716   0.696  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.415  -1.953   0.099  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.700  -1.461  -0.498  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.365  -0.510   0.075  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.623  -0.081  -0.562  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.441  -1.006  -0.995  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.148  -2.438  -0.856  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.701  -0.518  -1.654  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.701  -1.656  -1.718  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.256   0.501  -0.649  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.379   1.723  -0.672  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.932   1.401  -0.671  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.376   1.790  -2.017  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.115   2.272  -2.924  1.00  0.00           O  
HETATM   28  O4  UNL     1      -2.035   1.645  -2.336  1.00  0.00           O  
HETATM   29  C25 UNL     1      -3.188   2.190   0.362  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.858   1.665   0.771  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.925   0.246   1.294  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.031   0.126   2.304  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.272   1.135   0.713  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.719   1.983  -0.403  1.00  0.00           C  
HETATM   35  C31 UNL     1       3.929   2.122   1.695  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.358   0.281   0.169  1.00  0.00           C  
HETATM   37  O5  UNL     1       4.990   0.995  -0.884  1.00  0.00           O  
HETATM   38  C33 UNL     1       6.296   1.387  -0.895  1.00  0.00           C  
HETATM   39  C34 UNL     1       6.778   2.137  -2.105  1.00  0.00           C  
HETATM   40  O6  UNL     1       7.025   1.119   0.068  1.00  0.00           O  
HETATM   41  H1  UNL     1       5.093  -1.658  -4.158  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.682  -2.366  -3.570  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.283  -3.461  -3.796  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.349  -1.833   0.207  1.00  0.00           H  
HETATM   45  H5  UNL     1       1.889  -0.700  -1.251  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.233  -2.287  -0.554  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.950  -2.560   1.490  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.229  -2.818   1.770  1.00  0.00           H  
HETATM   49  H9  UNL     1       2.248  -1.714   2.867  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.694   0.179   2.504  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.693   2.199   2.511  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.852   2.038   0.967  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.598   1.511   3.140  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.654   0.334   3.520  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.078  -1.677   3.415  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.566  -0.773   3.628  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.607  -2.094   2.458  1.00  0.00           H  
HETATM   58  H18 UNL     1       0.113   0.063  -0.120  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.223  -2.423  -0.698  1.00  0.00           H  
HETATM   60  H20 UNL     1      -0.581  -2.762   0.836  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.000  -1.895  -1.413  1.00  0.00           H  
HETATM   62  H22 UNL     1      -3.950  -2.997  -1.782  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.181  -2.886  -0.585  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.598  -2.747   0.044  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.525  -0.083  -2.635  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.988  -1.925  -0.679  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.269  -2.524  -2.272  1.00  0.00           H  
HETATM   68  H28 UNL     1      -7.605  -1.348  -2.246  1.00  0.00           H  
HETATM   69  H29 UNL     1      -6.158   0.010   0.357  1.00  0.00           H  
HETATM   70  H30 UNL     1      -7.308   0.708  -0.828  1.00  0.00           H  
HETATM   71  H31 UNL     1      -5.603   2.412   0.169  1.00  0.00           H  
HETATM   72  H32 UNL     1      -5.686   2.288  -1.603  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.802   1.294  -3.259  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.996   3.204  -0.106  1.00  0.00           H  
HETATM   75  H35 UNL     1      -3.842   2.451   1.246  1.00  0.00           H  
HETATM   76  H36 UNL     1      -1.451   2.378   1.512  1.00  0.00           H  
HETATM   77  H37 UNL     1      -1.224   1.620  -0.149  1.00  0.00           H  
HETATM   78  H38 UNL     1      -3.964   0.487   1.772  1.00  0.00           H  
HETATM   79  H39 UNL     1      -2.857   0.743   3.208  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.279  -0.934   2.541  1.00  0.00           H  
HETATM   81  H41 UNL     1       1.771   1.653  -0.811  1.00  0.00           H  
HETATM   82  H42 UNL     1       3.434   2.064  -1.260  1.00  0.00           H  
HETATM   83  H43 UNL     1       2.566   3.054  -0.074  1.00  0.00           H  
HETATM   84  H44 UNL     1       3.869   1.724   2.729  1.00  0.00           H  
HETATM   85  H45 UNL     1       3.343   3.073   1.697  1.00  0.00           H  
HETATM   86  H46 UNL     1       4.988   2.297   1.467  1.00  0.00           H  
HETATM   87  H47 UNL     1       5.145   0.138   0.947  1.00  0.00           H  
HETATM   88  H48 UNL     1       6.429   3.196  -2.035  1.00  0.00           H  
HETATM   89  H49 UNL     1       6.317   1.621  -2.976  1.00  0.00           H  
HETATM   90  H50 UNL     1       7.879   2.127  -2.182  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   44
CONECT    6    7   45   46
CONECT    7    8    9   14
CONECT    8   47   48   49
CONECT    9   10   33   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   14   31
CONECT   13   55   56   57
CONECT   14   15   58
CONECT   15   16   59   60
CONECT   16   17   17   61
CONECT   17   18   31
CONECT   18   19   19   25
CONECT   19   20   21
CONECT   20   62   63   64
CONECT   21   22   23   65
CONECT   22   66   67   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   26   29
CONECT   26   27   27   28
CONECT   28   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
CONECT   33   34   35   36
CONECT   34   81   82   83
CONECT   35   84   85   86
CONECT   36   37   87
CONECT   37   38
CONECT   38   39   40   40
CONECT   39   88   89   90
END

HMDB0036745
     RDKit          3D
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate
 90 94  0  0  0  0  0  0  0  0999 V2000
    5.5727   -2.4127   -3.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -2.2206   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -3.0382   -1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.1951   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -1.0079   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.1719   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -0.8381    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -2.0375    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.4198    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.4672    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    0.8154    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.2407    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -1.3209    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.7158    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -1.9525    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.4611   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.5103    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.0806   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -1.0061   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -2.4379   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -0.5180   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   -1.6565   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561    0.5009   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    1.7228   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.4008   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    1.7903   -2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    2.2717   -2.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    1.6451   -2.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    2.1898    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.6650    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.2458    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.1257    2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.1351    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    1.9834   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.1218    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    0.2810    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    0.9950   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    1.3868   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    2.1373   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    1.1195    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.6575   -4.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -2.3662   -3.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -3.4611   -3.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -1.8327    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.7002   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -2.2875   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -2.5600    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -2.8183    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.7139    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    0.1791    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    2.1995    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    2.0377    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    1.5112    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    0.3340    3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -1.6768    3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -0.7729    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -2.0942    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.0635   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.4233   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -2.7616    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -1.8954   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -2.9967   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -2.8858   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -2.7475    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -0.0831   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876   -1.9247   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2693   -2.5243   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6050   -1.3476   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    0.0104    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    0.7078   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    2.4123    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860    2.2880   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    1.2940   -3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    3.2038   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    2.4513    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    2.3785    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    1.6198   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    0.4874    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.7434    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -0.9338    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    1.6528   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    2.0640   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.0537   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    1.7239    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    3.0730    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2968    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.1376    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    3.1961   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    1.6210   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788    2.1265   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 24 25  1  0
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  9 33  1  0
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 14  7  1  0
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  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
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 20 62  1  0
 20 63  1  0
 20 64  1  0
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 39 88  1  0
 39 89  1  0
 39 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2XI,3xi)-2,3-dihydroxy-12,18-ursadien-28-Oate diacetate	Generator
(2XI,3xi)-2,3-dihydroxy-12,18-ursadien-28-Oic acid diacetic acid	Generator
10,11-Bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₄H₅₀O₆

Average Molecular Weight

554.7572

Monoisotopic Molecular Weight

554.360739332

IUPAC Name

10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

Traditional Name

10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

CAS Registry Number

273379-39-8

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

InChI Identifier

InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38)

InChI Key

NKUPBVVFDCQLGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036745)

Source

Endogenous

Endogenous (HMDB: HMDB0036745)

Plant

Plant (HMDB: HMDB0036745)

Animal

Animal (HMDB: HMDB0036745)

Exogenous

Food

Food (HMDB: HMDB0036745)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0036745)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036745)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036745)

Lipid metabolism pathway (HMDB: HMDB0036745)

Cellular process

Cell signaling (HMDB: HMDB0036745)

Biochemical process

Lipid transport (HMDB: HMDB0036745)

Role

Biological role

Energy source (HMDB: HMDB0036745)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036745)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	6.87	ALOGPS
logP	5.94	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.95 m³·mol⁻¹	ChemAxon
Polarizability	63.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	224.331	31661259
DarkChem	[M-H]-	219.319	31661259
DeepCCS	[M-2H]-	253.611	30932474
DeepCCS	[M+Na]+	229.037	30932474
AllCCS	[M+H]+	232.1	32859911
AllCCS	[M+H-H2O]+	230.9	32859911
AllCCS	[M+NH4]+	233.2	32859911
AllCCS	[M+Na]+	233.5	32859911
AllCCS	[M-H]-	227.6	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	233.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	9.55 minutes	32390414
Predicted by Siyang on May 30, 2022	25.0486 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3692.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	501.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	289.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	598.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1096.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1136.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2057.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	769.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2413.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	742.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	264.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	538.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O	5209.7	Standard polar	33892256
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O	3493.7	Standard non polar	33892256
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O	4036.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate,1TMS,isomer #1	CC(=O)OC1CC2(C)C(CCC3(C)C2CC=C2C4=C(C)C(C)CCC4(C(=O)O[Si](C)(C)C)CCC23C)C(C)(C)C1OC(C)=O	3752.4	Semi standard non polar	33892256
(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate,1TBDMS,isomer #1	CC(=O)OC1CC2(C)C(CCC3(C)C2CC=C2C4=C(C)C(C)CCC4(C(=O)O[Si](C)(C)C(C)(C)C)CCC23C)C(C)(C)C1OC(C)=O	4000.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-1003890000-62e63cf48f7cddd74dfe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate GC-MS (1 TMS) - 70eV, Positive	splash10-03xr-3000596000-26a3ee692c7171ecd84e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate GC-MS ("(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 10V, Positive-QTOF	splash10-0bta-0000690000-a8525bec2facdf757c26	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 20V, Positive-QTOF	splash10-0002-0000940000-f308ea6b49baddb05953	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 40V, Positive-QTOF	splash10-0fr2-1001920000-213bb0fea9361bd8e9ba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 10V, Negative-QTOF	splash10-114i-2000190000-d238727609c899bc605a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 20V, Negative-QTOF	splash10-0rk9-3000970000-9a99bd22cb99ae9530f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 40V, Negative-QTOF	splash10-0aor-9000700000-de2bb74fd194bcfd20d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 10V, Positive-QTOF	splash10-0a5j-0000950000-f75599a3c6ea6a33710b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 20V, Positive-QTOF	splash10-000t-1052930000-550f6af41c8c7e416ff6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 40V, Positive-QTOF	splash10-0019-2392100000-125ab5b8d037e5593836	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 10V, Negative-QTOF	splash10-0udi-2000390000-8427d8502c388cf45cd2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate 40V, Negative-QTOF	splash10-0pvi-6000960000-eaa840e22e3f11bd6a7c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015683

KNApSAcK ID

Not Available

Chemspider ID

35014232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752047

PDB ID

Not Available

ChEBI ID

176042

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate (HMDB0036745)

MOL for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D MOL for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D SDF for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D-SDF for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

PDB for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D PDB for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

SMILES for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

INCHI for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

Structure for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D Structure for HMDB0036745 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra