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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:51:38 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034929

Secondary Accession Numbers

HMDB34929

Metabolite Identification

Common Name

3beta-Tirucalla-7,24-dien-3-ol

Description

3beta-Tirucalla-7,24-dien-3-ol 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 3beta-Tirucalla-7,24-dien-3-ol.

Structure

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


  Mrv0541 02241210482D          

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M  END

HMDB0034929
     RDKit          3D
3beta-Tirucalla-7,24-dien-3-ol
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M  END


  Mrv0541 02241210482D          

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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034929

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3

> <INCHI_KEY>
DICCPNLDOZNSML-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06877193558148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.750330345666665

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.554178983383924

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021126678707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.8113

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034929
     RDKit          3D
3beta-Tirucalla-7,24-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.1102    0.6695    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    0.0943   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599   -0.7937   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.4116   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643    1.2835   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.6428    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.0536    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -1.2068   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2764    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.0718    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    0.6673    2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -0.3403    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -1.4256    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.1543    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    1.3135    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    1.8107    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.8837   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    1.1425   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    0.8047   -2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    2.6682   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605    0.5541   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    0.4607   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -0.8069    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.9602    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -0.5348   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -1.4851   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.8210   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.8795   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -0.4741   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8762    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -2.3726    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582    0.2653    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    1.7876    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347    0.4208    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -1.6316   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -1.1987   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.2172   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    0.0088   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    1.6835    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    2.2168   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.1113    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.3938    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    0.7308   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -2.1560   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -1.5144   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506   -1.0383   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -0.8576    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.6188    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6742    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    0.1766    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    1.4821    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.9577    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -0.8378    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -2.0081    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    2.0360    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.8239   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    1.9344    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.1516   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    0.4248   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474    0.0918   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    1.6903   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    3.1973   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    2.9769   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    2.9864   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    1.2554    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595    1.2586   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -0.9311    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389   -1.6220   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -2.0147    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -0.3403    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -2.5093   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -1.5652   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.3358   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.8609    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -1.9097   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -0.2216   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    0.6227   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -0.9883   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -2.8798   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -2.7005    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -2.8278    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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 27 14  1  0
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  1 32  1  0
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 31 81  1  0
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       6.822  -1.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.749  -2.835   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.215  -2.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.296  -3.602   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.763  -3.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.149  -1.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.222  -0.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.302   0.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.231   0.230   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.609   0.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.609   2.376   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.990   3.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.369   2.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.595   3.296   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.976   2.682   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.129   1.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.749   0.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.369   0.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.990   0.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.835  -1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.609  -2.069   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.231  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.537  -2.989   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.996  -4.675   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.356  -1.916   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.362  -0.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.829  -0.689   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.383   1.609   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.515   4.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.676   4.675   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.356   3.296   0.000  0.00  0.00           O+0
CONECT    1    2   25   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22   28                                             
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   29   30                                             
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19   27                                             
CONECT   19   10   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    6    9   21   23                                             
CONECT   23   22                                                            
CONECT   24    5                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27   18                                                            
CONECT   28    9                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0034929
HETATM    1  C1  UNL     1       8.110   0.670   0.142  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.369   0.094  -1.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.060  -0.794  -1.963  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.066   0.412  -1.123  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.364   1.284  -0.190  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.355   0.643   0.666  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.185  -0.054   0.060  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.616  -1.207  -0.759  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.134  -0.276   1.090  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.697   1.072   1.615  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.508   0.667   2.464  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.173  -0.340   1.622  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.630  -1.426   2.610  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.364   0.154   0.860  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.935   1.313   0.981  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.116   1.811   0.228  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.557   0.884  -0.863  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.014   1.142  -1.182  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.372   0.805  -2.611  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.176   2.668  -1.065  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.960   0.554  -0.192  1.00  0.00           C  
HETATM   22  O1  UNL     1      -7.219   0.461  -0.834  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.626  -0.807   0.308  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.181  -0.960   0.636  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.285  -0.535  -0.538  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.626  -1.485  -1.664  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.894  -0.821  -0.123  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.868  -0.879  -1.221  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.498  -0.474  -0.786  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.856  -0.876   0.630  1.00  0.00           C  
HETATM   31  C30 UNL     1       0.919  -2.373   0.728  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.158   0.265   0.149  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.132   1.788   0.042  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.635   0.421   1.114  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.597  -1.632  -1.435  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.300  -1.199  -2.670  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.795  -0.217  -2.567  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.552   0.009  -2.003  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.166   1.684   0.520  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.974   2.217  -0.699  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.956  -0.111   1.314  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.086   1.394   1.465  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.726   0.731  -0.649  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.066  -2.156  -0.523  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.680  -1.514  -0.561  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.551  -1.038  -1.849  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.529  -0.858   1.935  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.423   1.619   2.208  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.390   1.674   0.736  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.991   0.177   3.370  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.066   1.482   2.876  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.225  -1.958   3.033  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.044  -0.838   3.496  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.476  -2.008   2.270  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.547   2.036   1.695  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.866   2.824  -0.147  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.946   1.934   0.953  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.995   1.152  -1.782  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.502   0.425  -3.190  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.247   0.092  -2.656  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.732   1.690  -3.194  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.319   3.197  -1.528  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.394   2.977  -0.033  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.074   2.986  -1.670  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.107   1.255   0.661  1.00  0.00           H  
HETATM   66  H35 UNL     1      -7.759   1.259  -0.674  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.181  -0.931   1.286  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.039  -1.622  -0.331  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.973  -2.015   0.915  1.00  0.00           H  
HETATM   70  H39 UNL     1      -3.962  -0.340   1.540  1.00  0.00           H  
HETATM   71  H40 UNL     1      -3.334  -2.509  -1.283  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.709  -1.565  -1.869  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.003  -1.336  -2.563  1.00  0.00           H  
HETATM   74  H43 UNL     1      -1.957  -1.861   0.335  1.00  0.00           H  
HETATM   75  H44 UNL     1      -0.866  -1.910  -1.632  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.148  -0.222  -2.088  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.692   0.623  -0.938  1.00  0.00           H  
HETATM   78  H47 UNL     1       1.206  -0.988  -1.467  1.00  0.00           H  
HETATM   79  H48 UNL     1       0.880  -2.880  -0.273  1.00  0.00           H  
HETATM   80  H49 UNL     1       1.768  -2.701   1.360  1.00  0.00           H  
HETATM   81  H50 UNL     1       0.026  -2.828   1.246  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   30   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   30
CONECT   13   52   53   54
CONECT   14   15   15   27
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   25   58
CONECT   18   19   20   21
CONECT   19   59   60   61
CONECT   20   62   63   64
CONECT   21   22   23   65
CONECT   22   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28   74
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   79   80   81
END

HMDB0034929
     RDKit          3D
3beta-Tirucalla-7,24-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.1102    0.6695    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    0.0943   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599   -0.7937   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.4116   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643    1.2835   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.6428    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.0536    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -1.2068   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2764    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.0718    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    0.6673    2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -0.3403    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -1.4256    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.1543    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    1.3135    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    1.8107    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.8837   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    1.1425   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    0.8047   -2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    2.6682   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605    0.5541   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    0.4607   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -0.8069    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.9602    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -0.5348   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -1.4851   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.8210   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.8795   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -0.4741   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8762    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -2.3726    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582    0.2653    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    1.7876    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347    0.4208    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -1.6316   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -1.1987   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.2172   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    0.0088   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    1.6835    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    2.2168   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.1113    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.3938    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    0.7308   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -2.1560   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -1.5144   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506   -1.0383   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -0.8576    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.6188    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6742    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    0.1766    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    1.4821    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.9577    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -0.8378    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -2.0081    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    2.0360    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.8239   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    1.9344    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.1516   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    0.4248   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474    0.0918   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    1.6903   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    3.1973   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    2.9769   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    2.9864   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    1.2554    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595    1.2586   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -0.9311    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389   -1.6220   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -2.0147    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -0.3403    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -2.5093   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -1.5652   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.3358   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.8609    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -1.9097   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -0.2216   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    0.6227   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -0.9883   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -2.8798   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -2.7005    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -2.8278    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
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 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 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
3b-Tirucalla-7,24-dien-3-ol	Generator
3Β-tirucalla-7,24-dien-3-ol	Generator

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3

InChI Key

DICCPNLDOZNSML-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
Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-13279 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034929)
Membrane (HMDB: HMDB0034929)

Source

Exogenous

Exogenous (HMDB: HMDB0034929)

Food

Soy

Soy bean (FooDB: FOOD00085)

Tea

Herb and spice

Oilseed crop

Shea tree (FooDB: FOOD00775)

Endogenous

Endogenous (HMDB: HMDB0034929)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95.5 - 97 °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	0.00011 g/L	ALOGPS
logP	7.98	ALOGPS
logP	7.75	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	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	4	ChemAxon
Refractivity	134.81 m³·mol⁻¹	ChemAxon
Polarizability	54.07 Å³	ChemAxon
Number of Rings	4	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]+	203.342	31661259
DarkChem	[M-H]-	198.538	31661259
DeepCCS	[M-2H]-	241.895	30932474
DeepCCS	[M+Na]+	217.123	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.1	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	214.8	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	219.4	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.	9.76 minutes	32390414
Predicted by Siyang on May 30, 2022	27.8869 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3895.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	846.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	334.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	325.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	695.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1167.0 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	1203.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2171.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	778.7 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	2129.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	863.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	629.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	324.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	778.5 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-Tirucalla-7,24-dien-3-ol	CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C	3059.2	Standard polar	33892256
3beta-Tirucalla-7,24-dien-3-ol	CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C	3288.3	Standard non polar	33892256
3beta-Tirucalla-7,24-dien-3-ol	CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C	3398.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-Tirucalla-7,24-dien-3-ol,1TMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3434.0	Semi standard non polar	33892256
3beta-Tirucalla-7,24-dien-3-ol,1TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3660.7	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 - 3beta-Tirucalla-7,24-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-2119400000-3abcafd5cc4926959298	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-001i-3001900000-c28413d1771bf0dc8eb5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 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 - 3beta-Tirucalla-7,24-dien-3-ol 10V, Positive-QTOF	splash10-0a6r-0003900000-72c3f94b0d23fd0d6b9c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Positive-QTOF	splash10-056r-2129400000-085e25ee38946fdf6260	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Positive-QTOF	splash10-0uxr-3249100000-fc3bdc60df3556ed01b9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-f34d689cfc6b44826835	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Negative-QTOF	splash10-004i-0000900000-042fcb10449f08fc5f2e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Negative-QTOF	splash10-0a4l-1009400000-b4e988a0ca48144c0735	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Positive-QTOF	splash10-056u-9102300000-59da8627333b851748cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Positive-QTOF	splash10-0aou-9013000000-6b87bfa172b66fe5f36a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Positive-QTOF	splash10-05mp-9402000000-c770d0b43f9cd8b2cf9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Negative-QTOF	splash10-00fr-1001900000-29258993298bb672a3fc	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

FDB021641

KNApSAcK ID

C00011163

Chemspider ID

26516397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302181

PDB ID

Not Available

ChEBI ID

175449

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 3beta-Tirucalla-7,24-dien-3-ol (HMDB0034929)

MOL for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

3D MOL for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

3D SDF for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

3D-SDF for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

PDB for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

3D PDB for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

SMILES for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

INCHI for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

Structure for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

3D Structure for HMDB0034929 (3beta-Tirucalla-7,24-dien-3-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra