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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:58:06 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035920

Secondary Accession Numbers

HMDB35920

Metabolite Identification

Common Name

Taraxasterol

Description

Taraxasterol 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 Taraxasterol.

Structure

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


  Mrv0541 05061308472D          

 31 35  0  0  0  0            999 V2000
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    5.9049    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0035920
     RDKit          3D
Taraxasterol
 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308472D          

 31 35  0  0  0  0            999 V2000
    4.4759    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0035920

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3

> <INCHI_KEY>
XWMMEBCFHUKHEX-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.044673244641224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
7.448046480999999

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.90829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035920
     RDKit          3D
Taraxasterol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.5029   -2.0888   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -1.0682   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.5275   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -0.4502    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -0.2354    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -1.1794    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.1298    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.4497    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.9707    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    2.1453   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.2899   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -0.4081   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.0712   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.4248   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.5547   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.9651   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.1720   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.7557   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -0.0964   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -1.3115   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -0.2501    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    1.0222    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -1.3112    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -0.6589    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.0525    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -0.2482    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    0.7429    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    2.0903    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -0.5997   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -0.3631   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    0.9835   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -2.5209   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531   -2.5469   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7102   -1.2094    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    0.4566   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    0.3918    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.3595    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.7804    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -2.1791    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2228    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    1.9493    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.1052    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.1711    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    2.5857    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    2.5076   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    3.0399   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.9258   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.1115    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -1.4987   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.0826   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    0.8906   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.7485   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.4063   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -2.2587   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.7298   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -2.1323   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    0.3498   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.0522   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    1.6228   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.0709   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    0.4618   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.1716   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.8707    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    1.3330    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.8934    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -2.2483    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -1.4629    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056   -0.8783    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -1.7650    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    0.9820    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.6131    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.2966    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.0836    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    2.0352    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.4031    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    2.9110    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -1.7499   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -0.9148   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    1.7677   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    1.4351   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    0.9304   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 29  5  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  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       8.355   4.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.022   3.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.367  -5.571   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.347  -5.571   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.021  -0.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.023  -0.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.022  -2.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.383  -0.527   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.356   0.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.690   0.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.021   2.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.690  -4.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.691  -2.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.021   0.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.357  -1.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.356  -3.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.355  -1.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.689  -2.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.355   3.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.689   2.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.022   0.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.023  -3.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.690  -1.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.691  -3.621   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.689   0.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.357  -4.391   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.355   0.229   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.023  -2.081   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.022  -1.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.356  -2.081   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.025  -4.391   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   21                                                       
CONECT   10    9   23                                                       
CONECT   11   14   19                                                       
CONECT   12   16   22                                                       
CONECT   13   15   24                                                       
CONECT   14   11   27                                                       
CONECT   15   13   28                                                       
CONECT   16   12   30                                                       
CONECT   17   18   27                                                       
CONECT   18   17   29                                                       
CONECT   19    1   11   20                                                  
CONECT   20    2   19   25                                                  
CONECT   21    9   25   29                                                  
CONECT   22   12   26   28                                                  
CONECT   23   10   28   30                                                  
CONECT   24   13   26   31                                                  
CONECT   25   20   21   27                                                  
CONECT   26    3    4   22   24                                             
CONECT   27    5   14   17   25                                             
CONECT   28    6   15   22   23                                             
CONECT   29    7   18   21   30                                             
CONECT   30    8   16   23   29                                             
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0035920
HETATM    1  C1  UNL     1      -5.503  -2.089  -1.930  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.075  -1.068  -1.224  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.833  -0.528  -0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.000  -0.450   1.156  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.547  -0.235   1.007  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.880  -1.179   2.038  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.164   1.130   1.512  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.712   1.450   1.431  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.984   0.971   0.217  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.972   2.145  -0.772  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.498  -0.290  -0.379  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.920  -0.408  -1.769  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.459   0.071  -1.923  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.264   0.425  -0.709  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.422  -0.555  -0.587  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.952  -1.965  -1.007  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.363  -0.172  -1.751  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.451   0.756  -1.296  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.319  -0.096  -0.396  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.584  -1.311  -1.001  1.00  0.00           O  
HETATM   21  C20 UNL     1       4.511  -0.250   0.867  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.724   1.022   1.658  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.296  -1.311   1.676  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.103  -0.659   0.706  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.316  -0.053   1.867  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.812  -0.248   1.576  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.504   0.743   0.528  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.915   2.090   1.161  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.938  -0.600  -0.316  1.00  0.00           C  
HETATM   30  C29 UNL     1      -3.789  -0.363  -1.516  1.00  0.00           C  
HETATM   31  C30 UNL     1      -4.139   0.984  -1.946  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.000  -2.521  -2.768  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.453  -2.547  -1.651  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.710  -1.209   0.077  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.318   0.457  -0.324  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.433   0.392   1.776  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.261  -1.360   1.779  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.918  -0.780   2.358  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.844  -2.179   1.588  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.574  -1.223   2.907  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.805   1.949   1.132  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.437   1.105   2.615  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.214   1.171   2.398  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.679   2.586   1.488  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.042   2.508  -1.020  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.508   3.040  -0.361  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.432   1.926  -1.729  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.960  -1.111   0.199  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.081  -1.499  -2.047  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.579   0.083  -2.549  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.494   0.891  -2.709  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.004  -0.748  -2.492  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.783   1.406  -0.964  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.263  -2.259  -2.006  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.443  -2.730  -0.328  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.895  -2.132  -0.895  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.814   0.350  -2.558  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.835  -1.052  -2.201  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.013   1.623  -0.804  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.000   1.071  -2.203  1.00  0.00           H  
HETATM   61  H30 UNL     1       6.242   0.462  -0.142  1.00  0.00           H  
HETATM   62  H31 UNL     1       6.349  -1.172  -1.610  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.187   1.871   1.197  1.00  0.00           H  
HETATM   64  H33 UNL     1       5.811   1.333   1.620  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.492   0.893   2.733  1.00  0.00           H  
HETATM   66  H35 UNL     1       5.381  -2.248   1.092  1.00  0.00           H  
HETATM   67  H36 UNL     1       4.836  -1.463   2.660  1.00  0.00           H  
HETATM   68  H37 UNL     1       6.306  -0.878   1.844  1.00  0.00           H  
HETATM   69  H38 UNL     1       3.106  -1.765   0.997  1.00  0.00           H  
HETATM   70  H39 UNL     1       2.579   0.982   2.065  1.00  0.00           H  
HETATM   71  H40 UNL     1       2.489  -0.613   2.814  1.00  0.00           H  
HETATM   72  H41 UNL     1       0.722  -1.297   1.339  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.343  -0.084   2.566  1.00  0.00           H  
HETATM   74  H43 UNL     1       0.872   2.035   2.283  1.00  0.00           H  
HETATM   75  H44 UNL     1       1.907   2.403   0.778  1.00  0.00           H  
HETATM   76  H45 UNL     1       0.231   2.911   0.929  1.00  0.00           H  
HETATM   77  H46 UNL     1      -3.005  -1.750  -0.281  1.00  0.00           H  
HETATM   78  H47 UNL     1      -3.334  -0.915  -2.362  1.00  0.00           H  
HETATM   79  H48 UNL     1      -4.251   1.768  -1.196  1.00  0.00           H  
HETATM   80  H49 UNL     1      -3.523   1.435  -2.763  1.00  0.00           H  
HETATM   81  H50 UNL     1      -5.157   0.930  -2.446  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   30
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   29
CONECT    6   38   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   11   27
CONECT   10   45   46   47
CONECT   11   12   29   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   27   53
CONECT   15   16   17   24
CONECT   16   54   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   23   24
CONECT   22   63   64   65
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28
CONECT   28   74   75   76
CONECT   29   30   77
CONECT   30   31   78
CONECT   31   79   80   81
END

HMDB0035920
     RDKit          3D
Taraxasterol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.5029   -2.0888   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -1.0682   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.5275   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -0.4502    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -0.2354    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -1.1794    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.1298    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.4497    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.9707    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    2.1453   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.2899   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -0.4081   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.0712   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.4248   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.5547   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.9651   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.1720   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.7557   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -0.0964   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -1.3115   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -0.2501    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    1.0222    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -1.3112    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -0.6589    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.0525    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -0.2482    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    0.7429    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    2.0903    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -0.5997   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -0.3631   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    0.9835   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -2.5209   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531   -2.5469   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7102   -1.2094    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    0.4566   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    0.3918    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.3595    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.7804    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -2.1791    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2228    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    1.9493    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.1052    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.1711    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    2.5857    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    2.5076   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    3.0399   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.9258   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.1115    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -1.4987   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.0826   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    0.8906   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.7485   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.4063   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -2.2587   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.7298   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -2.1323   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    0.3498   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.0522   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    1.6228   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.0709   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    0.4618   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.1716   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.8707    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    1.3330    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.8934    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -2.2483    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -1.4629    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056   -0.8783    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -1.7650    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    0.9820    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.6131    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.2966    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.0836    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    2.0352    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.4031    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    2.9110    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -1.7499   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -0.9148   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    1.7677   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    1.4351   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    0.9304   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 29  5  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Anthesterin	HMDB
a-Lactucerol	HMDB
Inusterol a	HMDB
Pyrethrol	HMDB
Saussurol	HMDB
Taraxasterin	HMDB

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol

Traditional Name

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-ol

CAS Registry Number

Not Available

SMILES

CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

InChI Identifier

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3

InChI Key

XWMMEBCFHUKHEX-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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-6949 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035920)

Source

Endogenous

Endogenous (HMDB: HMDB0035920)

Plant

Animal

Animal (HMDB: HMDB0035920)

Exogenous

Food

Food (HMDB: HMDB0035920)

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Endive (FooDB: FOOD00048)

Common grape (FooDB: FOOD00204)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0035920)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035920)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035920)

Lipid metabolism pathway (HMDB: HMDB0035920)

Cellular process

Cell signaling (HMDB: HMDB0035920)

Biochemical process

Lipid transport (HMDB: HMDB0035920)

Role

Biological role

Industrial application

Pharmaceutical industry

Antimicrobial agent (HMDB: HMDB0035920)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035920)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225.5 - 226 °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	0.00021 g/L	ALOGPS
logP	5.95	ALOGPS
logP	7.45	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.91 m³·mol⁻¹	ChemAxon
Polarizability	54.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.979	31661259
DarkChem	[M-H]-	195.767	31661259
DeepCCS	[M+H]+	213.44	30932474
DeepCCS	[M-H]-	211.082	30932474
DeepCCS	[M-2H]-	245.22	30932474
DeepCCS	[M+Na]+	220.449	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	209.1	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	213.1	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. Predicted by Afia on May 17, 2022.	9.9 minutes	32390414
Predicted by Siyang on May 30, 2022	27.591 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3596.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	850.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	328.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	310.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	795.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1128.6 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	1246.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2106.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	704.0 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	2250.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	850.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	648.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	767.3 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
Taraxasterol	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C	2480.1	Standard polar	33892256
Taraxasterol	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C	3306.8	Standard non polar	33892256
Taraxasterol	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C	3466.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taraxasterol,1TMS,isomer #1	C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3406.8	Semi standard non polar	33892256
Taraxasterol,1TBDMS,isomer #1	C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	3636.0	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 - Taraxasterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-0119500000-e60f43a372f90e7a57b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taraxasterol GC-MS (1 TMS) - 70eV, Positive	splash10-0089-1011900000-95e174aeedc3d53b5dfe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taraxasterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Taraxasterol 10V, Positive-QTOF	splash10-0a6r-0010900000-e2534332d730353e1da7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 20V, Positive-QTOF	splash10-0a6r-3576900000-d170569dc44687736738	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 40V, Positive-QTOF	splash10-0uy1-3789000000-832f7ec546088e9e2e85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 10V, Negative-QTOF	splash10-004i-0000900000-3bed64689fd3a2e7cc5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 20V, Negative-QTOF	splash10-004i-0000900000-b3ae5888bd20494c8091	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 40V, Negative-QTOF	splash10-052f-1009500000-4d82299a11d9b7afc6a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 40V, Negative-QTOF	splash10-004i-0000900000-2a6b4df2b389f4352240	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 10V, Positive-QTOF	splash10-004i-0001900000-aecea1a47596912a4433	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 20V, Positive-QTOF	splash10-059i-0973200000-516d861fc1bdb4f6df00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxasterol 40V, Positive-QTOF	splash10-000i-1921000000-61020b422d9b5943e3f9	2021-09-23	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Taraxasterol

METLIN ID

Not Available

PubChem Compound

610148

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

Villarreal ML, Alvarez L, Alonso D, Navarro V, Garcia P, Delgado G: Cytotoxic and antimicrobial screening of selected terpenoids from Asteraceae species. J Ethnopharmacol. 1994 Mar;42(1):25-9. [PubMed:8046940 ]
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 Taraxasterol (HMDB0035920)

MOL for HMDB0035920 (Taraxasterol)

3D MOL for HMDB0035920 (Taraxasterol)

3D SDF for HMDB0035920 (Taraxasterol)

3D-SDF for HMDB0035920 (Taraxasterol)

PDB for HMDB0035920 (Taraxasterol)

3D PDB for HMDB0035920 (Taraxasterol)

SMILES for HMDB0035920 (Taraxasterol)

INCHI for HMDB0035920 (Taraxasterol)

Structure for HMDB0035920 (Taraxasterol)

3D Structure for HMDB0035920 (Taraxasterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra