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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:07 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031879

Secondary Accession Numbers

HMDB31879

Metabolite Identification

Common Name

11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate

Description

11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 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 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate.

Structure

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

  Mrv0541 05061306112D          

 37 43  0  0  0  0            999 V2000
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 35 37  2  0  0  0  0
M  END

HMDB0031879
     RDKit          3D
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate
 85 91  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061306112D          

 37 43  0  0  0  0            999 V2000
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   -0.9811   -2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 32  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031879

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3

> <INCHI_KEY>
RJEUVXAJCYTMIC-UHFFFAOYSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.7205

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.47206080673655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
6.114513502999999

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.22518922990235

> <JCHEM_POLAR_SURFACE_AREA>
65.13

> <JCHEM_REFRACTIVITY>
139.02079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031879
     RDKit          3D
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate
 85 91  0  0  0  0  0  0  0  0999 V2000
    8.2311    0.8726    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    1.1130    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.2555    0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    0.0888    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.2667    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.0213    1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.1018    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -1.2363    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -2.7648    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.6517   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6944   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    1.3300   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.3472   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.0183   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.8410    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.9522   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.4742    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.5610   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -0.1905    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -0.2721    1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.8880    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    1.3306    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    1.4198    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.8035    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    0.6066    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8477   -0.4805   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077   -0.1048   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431   -1.7098    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057   -0.8833   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9052    2.5661    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9407    0.1463   -1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -1.9298   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    1.8753    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    0.2275    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9889   -3.0018   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -3.1898    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -1.3347   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    0.7061   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    1.4578   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6154    1.7793    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.8769   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.2846   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.8437   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -0.6369    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.5689   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.0487   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    2.0537   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937    2.6042    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    0.2297    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.8816    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874   -1.0230   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250    0.5321   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2776    0.4273   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -1.5154   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -2.5814   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -1.9001    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -1.4481   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -1.6209    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.6543   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    3.3124    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    3.0979   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.9042   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.8944   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.5332    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    2.2193    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    1.5571    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -0.3763   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    0.1377   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    1.1717   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -1.8258   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -2.6428   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -2.3173    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  1  0
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 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.488  -3.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.155  -3.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.046  -3.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.179  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.938  -2.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.846   3.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.846   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.514   0.769   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.846  -0.001   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.513   3.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.513   1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.181   0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.181  -0.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.846  -1.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.514  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.339  -2.201   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.179   1.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.155   0.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.050  -0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.488  -1.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.488  -0.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.822  -0.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.157  -1.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.157  -3.081   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.489  -3.851   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.813  -5.029   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.822  -3.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.831  -5.029   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.169   5.029   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.181   3.849   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.190   5.029   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.513  -0.001   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.156  -0.207   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.155   2.309   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.824  -3.084   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.156  -3.857   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.826  -1.544   0.000  0.00  0.00           O+0
CONECT    1    2   20   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15   19                                             
CONECT    5    4                                                            
CONECT    6    7   30                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   15   17                                             
CONECT    9    8   32                                                       
CONECT   10   11   30                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13   32                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    4    8   14   16                                             
CONECT   16   15                                                            
CONECT   17    8   18   34                                                  
CONECT   18   17   19   34                                                  
CONECT   19    4   18   20                                                  
CONECT   20    1   19   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   35                                                       
CONECT   26   27                                                            
CONECT   27    1   24   26   28                                             
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    6   10   29   31                                             
CONECT   31   30                                                            
CONECT   32    9   12   33                                                  
CONECT   33   32                                                            
CONECT   34   17   18                                                       
CONECT   35   25   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

COMPND    HMDB0031879
HETATM    1  C1  UNL     1       8.231   0.873   1.704  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.820   1.113   1.257  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.432   2.255   0.893  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.884   0.089   1.225  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.534   0.267   0.807  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.563   0.021   1.923  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.633  -1.102   1.739  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.003  -1.236   0.375  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.985  -2.765   0.126  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.815  -0.652  -0.730  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.421   0.694  -1.213  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.266   1.330  -0.464  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.170   0.347  -0.413  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.118  -0.018  -1.872  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.573  -0.841   0.393  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.388  -1.952  -0.044  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.285  -2.474   0.847  1.00  0.00           O  
HETATM   18  C15 UNL     1      -1.755  -1.561  -0.074  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.170  -0.190   0.285  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.742  -0.272   1.608  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.525   0.888   1.770  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.859   1.331   2.908  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.838   1.420   0.429  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.276   1.803   0.287  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.113   0.607   0.680  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.848  -0.480  -0.316  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.308  -0.105  -1.708  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.643  -1.710   0.091  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.406  -0.883  -0.407  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.445   0.251  -0.458  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.905   2.566   0.032  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.622   2.081  -0.554  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.112   0.868   0.210  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.847   1.334   1.626  1.00  0.00           C  
HETATM   35  C30 UNL     1       4.310  -0.575  -0.393  1.00  0.00           C  
HETATM   36  C31 UNL     1       4.941   0.146  -1.593  1.00  0.00           C  
HETATM   37  C32 UNL     1       4.949  -1.930  -0.325  1.00  0.00           C  
HETATM   38  H1  UNL     1       8.670   1.875   1.906  1.00  0.00           H  
HETATM   39  H2  UNL     1       8.250   0.228   2.592  1.00  0.00           H  
HETATM   40  H3  UNL     1       8.767   0.466   0.830  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.439   1.341   0.534  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.988   0.937   2.217  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.182  -0.196   2.844  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.786  -0.964   2.477  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.134  -2.039   2.100  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.860  -3.244   0.640  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.989  -3.002  -0.934  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.098  -3.190   0.683  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.795  -1.335  -1.634  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.122   0.706  -2.303  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.252   1.458  -1.166  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.919   2.188  -1.115  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.615   1.779   0.450  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.103   0.877  -2.526  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.145  -0.285  -2.077  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.525  -0.844  -2.224  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.287  -0.637   1.469  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.003  -2.569  -0.909  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.430  -2.049  -0.841  1.00  0.00           H  
HETATM   60  H23 UNL     1      -5.493   2.054  -0.764  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.494   2.604   0.995  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.823   0.230   1.678  1.00  0.00           H  
HETATM   63  H26 UNL     1      -7.173   0.882   0.623  1.00  0.00           H  
HETATM   64  H27 UNL     1      -6.387  -1.023  -2.311  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.525   0.532  -2.203  1.00  0.00           H  
HETATM   66  H29 UNL     1      -7.278   0.427  -1.661  1.00  0.00           H  
HETATM   67  H30 UNL     1      -7.713  -1.515  -0.127  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.288  -2.581  -0.509  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.445  -1.900   1.162  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.301  -1.448  -1.380  1.00  0.00           H  
HETATM   71  H34 UNL     1      -4.158  -1.621   0.385  1.00  0.00           H  
HETATM   72  H35 UNL     1      -3.249   0.654  -1.444  1.00  0.00           H  
HETATM   73  H36 UNL     1      -2.801   3.312   0.831  1.00  0.00           H  
HETATM   74  H37 UNL     1      -3.458   3.098  -0.798  1.00  0.00           H  
HETATM   75  H38 UNL     1      -1.649   1.904  -1.639  1.00  0.00           H  
HETATM   76  H39 UNL     1      -0.856   2.894  -0.398  1.00  0.00           H  
HETATM   77  H40 UNL     1      -1.162   0.533   2.360  1.00  0.00           H  
HETATM   78  H41 UNL     1      -1.456   2.219   1.905  1.00  0.00           H  
HETATM   79  H42 UNL     1       0.183   1.557   1.862  1.00  0.00           H  
HETATM   80  H43 UNL     1       5.890  -0.376  -1.914  1.00  0.00           H  
HETATM   81  H44 UNL     1       4.291   0.138  -2.473  1.00  0.00           H  
HETATM   82  H45 UNL     1       5.259   1.172  -1.338  1.00  0.00           H  
HETATM   83  H46 UNL     1       6.013  -1.826  -0.698  1.00  0.00           H  
HETATM   84  H47 UNL     1       4.479  -2.643  -1.020  1.00  0.00           H  
HETATM   85  H48 UNL     1       5.068  -2.317   0.709  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   15
CONECT    9   46   47   48
CONECT   10   11   35   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   33
CONECT   14   54   55   56
CONECT   15   16   57
CONECT   16   17   18   58
CONECT   17   18
CONECT   18   19   59
CONECT   19   20   30   33
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   30   31
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   28   29
CONECT   27   64   65   66
CONECT   28   67   68   69
CONECT   29   30   70   71
CONECT   30   72
CONECT   31   32   73   74
CONECT   32   33   75   76
CONECT   33   34
CONECT   34   77   78   79
CONECT   35   36   37
CONECT   36   80   81   82
CONECT   37   83   84   85
END

HMDB0031879
     RDKit          3D
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate
 85 91  0  0  0  0  0  0  0  0999 V2000
    8.2311    0.8726    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    1.1130    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.2555    0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    0.0888    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.2667    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.0213    1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.1018    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -1.2363    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -2.7648    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.6517   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6944   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    1.3300   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.3472   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.0183   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.8410    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.9522   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.4742    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.5610   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -0.1905    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -0.2721    1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.8880    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    1.3306    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    1.4198    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.8035    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    0.6066    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8477   -0.4805   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077   -0.1048   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431   -1.7098    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057   -0.8833   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.2505   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    2.5661    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.0813   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    0.8676    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    1.3345    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -0.5747   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    0.1463   -1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -1.9298   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    1.8753    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    0.2275    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.4661    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.3414    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.9366    2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -0.1962    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.9640    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.0386    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -3.2442    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -3.0018   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -3.1898    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -1.3347   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    0.7061   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    1.4578   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1878   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.7793    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.8769   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.2846   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.8437   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -0.6369    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.5689   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.0487   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    2.0537   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937    2.6042    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    0.2297    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.8816    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874   -1.0230   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250    0.5321   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2776    0.4273   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -1.5154   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -2.5814   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -1.9001    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -1.4481   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -1.6209    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.6543   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    3.3124    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    3.0979   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.9042   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.8944   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.5332    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    2.2193    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    1.5571    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -0.3763   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    0.1377   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    1.1717   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -1.8258   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -2.6428   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -2.3173    0.7093 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetic acid	Generator
6,10,10,14,15,21,21-Heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetic acid	HMDB

Chemical Formula

C₃₂H₄₈O₅

Average Molecular Weight

512.7205

Monoisotopic Molecular Weight

512.350174646

IUPAC Name

6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate

Traditional Name

6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate

CAS Registry Number

35738-25-1

SMILES

CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C

InChI Identifier

InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3

InChI Key

RJEUVXAJCYTMIC-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
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031879)

Source

Endogenous

Endogenous (HMDB: HMDB0031879)

Plant

Plant (HMDB: HMDB0031879)

Animal

Animal (HMDB: HMDB0031879)

Exogenous

Food

Food (HMDB: HMDB0031879)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031879)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031879)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031879)

Lipid metabolism pathway (HMDB: HMDB0031879)

Cellular process

Cell signaling (HMDB: HMDB0031879)

Biochemical process

Lipid transport (HMDB: HMDB0031879)

Role

Biological role

Energy source (HMDB: HMDB0031879)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031879)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	329 - 331 °C	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	5.8e-05 g/L	ALOGPS
logP	5.88	ALOGPS
logP	6.11	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.02 m³·mol⁻¹	ChemAxon
Polarizability	59.47 Å³	ChemAxon
Number of Rings	7	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]+	215.486	31661259
DarkChem	[M-H]-	207.684	31661259
DeepCCS	[M-2H]-	250.201	30932474
DeepCCS	[M+Na]+	225.627	30932474
AllCCS	[M+H]+	225.7	32859911
AllCCS	[M+H-H2O]+	224.4	32859911
AllCCS	[M+NH4]+	226.9	32859911
AllCCS	[M+Na]+	227.2	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	219.3	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C	3991.1	Standard polar	33892256
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C	3541.4	Standard non polar	33892256
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C	3882.9	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 - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-1133900000-a049479ffdcd3cb63cb8	2017-09-01	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 - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 10V, Positive-QTOF	splash10-03di-0000970000-e118c6375cca059cbe12	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 20V, Positive-QTOF	splash10-0w91-1002910000-4ead2e5a96daabd417fb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 40V, Positive-QTOF	splash10-00o1-5314900000-c13bd4a036de202c2e92	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 10V, Negative-QTOF	splash10-03xr-1000980000-01ef5cc6f9657fbdc912	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 20V, Negative-QTOF	splash10-014i-2000920000-7f892af50a6e4959492e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 40V, Negative-QTOF	splash10-004i-4110900000-602074bf06e03d91a7c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 10V, Negative-QTOF	splash10-03xr-0000690000-3b531f1dc29f78a9ab48	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 20V, Negative-QTOF	splash10-03di-1000390000-65492b9504dfcd5b34b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 40V, Negative-QTOF	splash10-0a4l-5000490000-70c6cb2d8704f401671a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 10V, Positive-QTOF	splash10-03di-0000290000-b69a2f4ecaa6e210e62b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 20V, Positive-QTOF	splash10-0ik9-1001960000-25ebd9cad2112c39f150	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate 40V, Positive-QTOF	splash10-0ik9-9614770000-8dc3b78d4befc6ae69b0	2021-09-25	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

FDB008564

KNApSAcK ID

Not Available

Chemspider ID

35013391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13818991

PDB ID

Not Available

ChEBI ID

Not Available

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 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate (HMDB0031879)

MOL for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

3D MOL for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

3D SDF for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

3D-SDF for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

PDB for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

3D PDB for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

SMILES for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

INCHI for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

Structure for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

3D Structure for HMDB0031879 (11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra