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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:16:30 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037033

Secondary Accession Numbers

HMDB37033

Metabolite Identification

Common Name

28-Hydroxy-14-taraxeren-3-one

Description

28-Hydroxy-14-taraxeren-3-one belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Based on a literature review a small amount of articles have been published on 28-Hydroxy-14-taraxeren-3-one.

Structure

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


  Mrv0541 02241208252D          

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M  END

HMDB0037033
     RDKit          3D
28-Hydroxy-14-taraxeren-3-one
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M  END


  Mrv0541 02241208252D          

 32 36  0  0  0  0            999 V2000
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037033

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23,31H,8-9,11-19H2,1-7H3

> <INCHI_KEY>
YZWJBLKYECYVAO-UHFFFAOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.43067142182787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.685897383333334

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.9585103795666

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.952953776161564

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0697778458513705

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.85969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037033
     RDKit          3D
28-Hydroxy-14-taraxeren-3-one
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.5734    2.1803    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749    0.8582    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.3405   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -0.0756    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -1.3085    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -1.0369    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.5867    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    0.5813    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -2.3755    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -2.1304    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -1.0452   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.0093   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -0.1761   -2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.4099   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    1.5907   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.4991   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -0.8524   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.8547   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.8721   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.5314    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.2307    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -0.3414    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -1.5572    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.3968    2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    0.8394    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669    1.1937    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    1.6695   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.9945   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.7841    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    2.1693    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.1863   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    1.0794   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    2.9081   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610    2.1171    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212    2.5378    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -0.6582   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.2091   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244    1.0824   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.3950    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    0.4926    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -1.9426    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -1.8719    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.5302    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.3740    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.6376    3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -2.7348   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -3.1626    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -2.9287    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.2677   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    0.2594   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.3346   -3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    2.0777   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    1.7837    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    2.5417   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.8314   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.4322    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -1.5202   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.3668   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    0.1285   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.8814   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -2.0284   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -2.3312    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.6031    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.1924    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -1.3752    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403   -2.4952    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.6900   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.6012    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -1.2564    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    0.5686    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.7192   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    1.7040   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    1.7481   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    0.1036   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    2.2233    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    2.2250    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    2.9874    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.8216   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    1.8930    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    1.4569   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 17 11  1  0
 29 21  1  0
 29 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  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       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.332   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.332  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.336   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.336   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.336   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.011   5.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.992   5.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.333  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.333  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.989  -5.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.010  -5.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.088  -2.628   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4    7    8                                             
CONECT    4    3                                                            
CONECT    5    6   19                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6   16                                                  
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13   25                                             
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    7   10   15   32                                             
CONECT   17   18   23                                                       
CONECT   18   17   19                                                       
CONECT   19    2    5   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   17   22   24                                             
CONECT   24   23                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   13   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0037033
HETATM    1  C1  UNL     1      -5.573   2.180   0.513  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.975   0.858   0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.889   0.341  -1.029  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.058  -0.076   1.237  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.250  -1.309   1.087  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.809  -1.037   0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.076  -0.587   1.923  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.568   0.581   2.499  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.261  -2.376   0.277  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.819  -2.130   0.002  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.427  -1.045  -0.628  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.404   0.009  -1.102  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.573  -0.176  -2.598  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.912   1.410  -0.854  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.584   1.591  -0.962  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.319   0.499  -0.285  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.020  -0.852  -0.896  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.312  -0.855  -2.403  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.940  -1.872  -0.336  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.545  -1.531   0.986  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.288  -0.231   1.022  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.767  -0.341   1.028  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.364  -1.557   0.381  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.306  -0.397   2.476  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.450   0.839   0.433  1.00  0.00           C  
HETATM   26  O2  UNL     1       6.567   1.194   0.842  1.00  0.00           O  
HETATM   27  C25 UNL     1       4.898   1.670  -0.652  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.635   0.994  -1.140  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.742   0.784   0.032  1.00  0.00           C  
HETATM   30  C28 UNL     1       2.688   2.169   0.719  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.765  -0.186  -0.495  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.573   1.079  -0.432  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.365   2.908  -0.293  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.661   2.117   0.662  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.021   2.538   1.411  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.588  -0.658  -1.396  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.893   0.209  -0.569  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.024   1.082  -1.843  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.141  -0.395   1.304  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.880   0.493   2.174  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.703  -1.943   0.305  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.274  -1.872   2.035  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.996  -0.530   1.877  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.278  -1.374   2.718  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.405   0.638   3.466  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.791  -2.735  -0.638  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.443  -3.163   1.034  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.189  -2.929   0.383  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.733  -1.268  -2.833  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.573   0.259  -2.930  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.857   0.335  -3.221  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.401   2.078  -1.586  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.176   1.784   0.158  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.839   2.542  -0.398  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.837   1.831  -1.988  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.829   0.432   0.748  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.615  -1.520  -2.958  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.311  -1.367  -2.596  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.471   0.128  -2.830  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.529  -2.881  -0.308  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.850  -2.028  -1.024  1.00  0.00           H  
HETATM   62  H30 UNL     1       3.255  -2.331   1.267  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.721  -1.603   1.744  1.00  0.00           H  
HETATM   64  H32 UNL     1       3.028   0.192   2.038  1.00  0.00           H  
HETATM   65  H33 UNL     1       6.485  -1.375   0.445  1.00  0.00           H  
HETATM   66  H34 UNL     1       5.240  -2.495   0.964  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.175  -1.690  -0.675  1.00  0.00           H  
HETATM   68  H36 UNL     1       6.406  -0.601   2.392  1.00  0.00           H  
HETATM   69  H37 UNL     1       4.834  -1.256   2.950  1.00  0.00           H  
HETATM   70  H38 UNL     1       5.128   0.569   2.993  1.00  0.00           H  
HETATM   71  H39 UNL     1       4.755   2.719  -0.346  1.00  0.00           H  
HETATM   72  H40 UNL     1       5.613   1.704  -1.527  1.00  0.00           H  
HETATM   73  H41 UNL     1       3.126   1.748  -1.799  1.00  0.00           H  
HETATM   74  H42 UNL     1       3.947   0.104  -1.679  1.00  0.00           H  
HETATM   75  H43 UNL     1       1.789   2.223   1.380  1.00  0.00           H  
HETATM   76  H44 UNL     1       3.561   2.225   1.417  1.00  0.00           H  
HETATM   77  H45 UNL     1       2.776   2.987   0.012  1.00  0.00           H  
HETATM   78  H46 UNL     1      -3.368  -0.822  -1.229  1.00  0.00           H  
HETATM   79  H47 UNL     1      -3.165   1.893   0.156  1.00  0.00           H  
HETATM   80  H48 UNL     1      -3.686   1.457  -1.472  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   32
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    9   31
CONECT    7    8   43   44
CONECT    8   45
CONECT    9   10   46   47
CONECT   10   11   11   48
CONECT   11   12   17
CONECT   12   13   14   31
CONECT   13   49   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   29   56
CONECT   17   18   19
CONECT   18   57   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   29   64
CONECT   22   23   24   25
CONECT   23   65   66   67
CONECT   24   68   69   70
CONECT   25   26   26   27
CONECT   27   28   71   72
CONECT   28   29   73   74
CONECT   29   30
CONECT   30   75   76   77
CONECT   31   32   78
CONECT   32   79   80
END

HMDB0037033
     RDKit          3D
28-Hydroxy-14-taraxeren-3-one
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.5734    2.1803    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749    0.8582    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.3405   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -0.0756    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -1.3085    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -1.0369    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.5867    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    0.5813    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -2.3755    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -2.1304    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -1.0452   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.0093   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -0.1761   -2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.4099   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    1.5907   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.4991   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -0.8524   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.8547   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.8721   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.5314    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.2307    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -0.3414    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -1.5572    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.3968    2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    0.8394    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669    1.1937    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    1.6695   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.9945   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.7841    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    2.1693    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.1863   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    1.0794   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    2.9081   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610    2.1171    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212    2.5378    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -0.6582   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.2091   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244    1.0824   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.3950    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    0.4926    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -1.9426    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -1.8719    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.5302    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.3740    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.6376    3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -2.7348   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -3.1626    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -2.9287    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.2677   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    0.2594   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.3346   -3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    2.0777   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    1.7837    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    2.5417   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.8314   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.4322    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -1.5202   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.3668   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    0.1285   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.8814   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -2.0284   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -2.3312    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.6031    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.1924    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -1.3752    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403   -2.4952    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.6900   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.6012    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -1.2564    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    0.5686    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.7192   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    1.7040   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    1.7481   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    0.1036   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    2.2233    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    2.2250    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    2.9874    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.8216   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    1.8930    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    1.4569   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 17 11  1  0
 29 21  1  0
 29 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Miricolone	HMDB

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.7009

Monoisotopic Molecular Weight

440.36543078

IUPAC Name

8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one

Traditional Name

8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one

CAS Registry Number

88717-97-9

SMILES

CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C2C1

InChI Identifier

InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23,31H,8-9,11-19H2,1-7H3

InChI Key

YZWJBLKYECYVAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0037033)
Cell membrane (HMDB: HMDB0037033)

Cellular substructure

Extracellular (HMDB: HMDB0037033)
Membrane (HMDB: HMDB0037033)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037033)

Source

Endogenous

Endogenous (HMDB: HMDB0037033)

Plant

Plant (HMDB: HMDB0037033)

Animal

Animal (HMDB: HMDB0037033)

Exogenous

Food

Food (HMDB: HMDB0037033)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037033)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037033)

Cellular process

Cell signaling (HMDB: HMDB0037033)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037033)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037033)

Nutrient

Nutrient (HMDB: HMDB0037033)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037033)

Emulsifier (HMDB: HMDB0037033)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 - 227 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0038 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	6.41	ALOGPS
logP	6.69	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.95	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.86 m³·mol⁻¹	ChemAxon
Polarizability	54.43 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]+	202.738	31661259
DarkChem	[M-H]-	197.814	31661259
DeepCCS	[M+H]+	215.005	30932474
DeepCCS	[M-H]-	212.647	30932474
DeepCCS	[M-2H]-	246.403	30932474
DeepCCS	[M+Na]+	221.631	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.4	32859911
AllCCS	[M-H]-	213.2	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	217.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxy-14-taraxeren-3-one	CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C2C1	2642.0	Standard polar	33892256
28-Hydroxy-14-taraxeren-3-one	CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C2C1	3592.0	Standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one	CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C2C1	3704.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxy-14-taraxeren-3-one,1TMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C1	3562.0	Semi standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one,1TMS,isomer #2	CC1(C)CCC2(CO)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CCC34C)C2C1	3613.7	Semi standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one,2TMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CCC34C)C2C1	3565.9	Semi standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one,2TMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CCC34C)C2C1	3442.0	Standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one,1TBDMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C(C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C1	3815.5	Semi standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one,1TBDMS,isomer #2	CC1(C)CCC2(CO)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C2C1	3842.0	Semi standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one,2TBDMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C(C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C2C1	4044.6	Semi standard non polar	33892256
28-Hydroxy-14-taraxeren-3-one,2TBDMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C(C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C2C1	3857.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-14-taraxeren-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0232900000-8b0f1a36492c490385b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-14-taraxeren-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1010900000-81c929fe66dea6243c88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-14-taraxeren-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 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 - 28-Hydroxy-14-taraxeren-3-one 10V, Positive-QTOF	splash10-00dl-0010900000-cd4968983bd9006a3a74	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 20V, Positive-QTOF	splash10-00di-0354900000-5fd98b0ba978370f7e9a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 40V, Positive-QTOF	splash10-014j-2559300000-a50bd39acfa6d4feb291	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 10V, Negative-QTOF	splash10-000i-0000900000-8e886fcbab1a49eace39	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 20V, Negative-QTOF	splash10-052r-0000900000-27f0c7d78c838cde4d18	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 40V, Negative-QTOF	splash10-0006-5009800000-c7c0c1574afc12507991	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 10V, Negative-QTOF	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 20V, Negative-QTOF	splash10-000i-0000900000-84798ff68e49ad667a3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 40V, Negative-QTOF	splash10-000i-0000900000-988ae052a6cb2fdc6065	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 10V, Positive-QTOF	splash10-0006-0000900000-e92d237d2739910e5644	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 20V, Positive-QTOF	splash10-05fr-2019600000-ba389bef66554a46c807	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-14-taraxeren-3-one 40V, Positive-QTOF	splash10-0a4r-3691000000-54b534efe0f6bc6344ee	2021-09-22	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

FDB016014

KNApSAcK ID

C00057629

Chemspider ID

35014351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73811137

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858821

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 28-Hydroxy-14-taraxeren-3-one (HMDB0037033)

MOL for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

3D MOL for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

3D SDF for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

3D-SDF for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

PDB for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

3D PDB for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

SMILES for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

INCHI for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

Structure for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

3D Structure for HMDB0037033 (28-Hydroxy-14-taraxeren-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra