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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:03 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034685

Secondary Accession Numbers

HMDB34685

Metabolite Identification

Common Name

Myricadiol

Description

Myricadiol 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 Myricadiol.

Structure

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


  Mrv0541 02241215272D          

 32 36  0  0  0  0            999 V2000
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M  END

HMDB0034685
     RDKit          3D
Myricadiol
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M  END


  Mrv0541 02241215272D          

 32 36  0  0  0  0            999 V2000
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 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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  1  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>
HMDB0034685

> <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/C30H50O2/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/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3

> <INCHI_KEY>
RJAKLUPHSBOQNU-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.18767324992427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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-ol

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
6.122369677666668

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943324166892

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.952953776161564

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6357605301778907

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.682

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034685
     RDKit          3D
Myricadiol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.7450    3.1176    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148    1.7957    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    1.9597   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    0.7157    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -0.6659    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.9028    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.4842   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.6787   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.0808    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -2.3734    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.3118    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.0570    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    0.0640    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    1.0435    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7769    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.5197    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.5406    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -2.9239    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.5589   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.8558   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    0.1960   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    0.6827   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.1194   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.0612   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    0.8517   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.1459   -1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    0.5862    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    0.5010    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.3668    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.7002    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.1950    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.5642    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    3.8096    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    2.9742    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    3.6557    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    1.9152   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    2.9079   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    1.1331   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.8174    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.9286    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -1.3689    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.8617   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7061   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -1.6488   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -2.7153   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -1.9866    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -2.9811    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -3.3579    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.2315    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    0.9257    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -0.8343    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    1.1785   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.0090    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    0.9489    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.6756    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.9756    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -3.7222    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -3.2267    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -2.9120    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -2.6569   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.2834   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.3190   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -1.5588   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    1.0273   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041   -1.0875   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.0998   -3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.4876   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.3822   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    2.7410   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.0290   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.1874   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    2.1940   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    1.3770    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -0.3538    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.5082    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.0054    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -1.4675   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -2.4333   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -2.0819    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.2822   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    1.8459    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    2.3547   -0.1087 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  1  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
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  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       2.666   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.666   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       2.666  -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      -2.666  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.666   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666  -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       3.010   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    HMDB0034685
HETATM    1  C1  UNL     1      -4.745   3.118   1.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.415   1.796   0.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.853   1.960  -1.100  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.141   0.716   1.056  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.817  -0.666   0.588  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.437  -0.903   0.111  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.469  -1.484  -1.317  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.140  -2.679  -1.392  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.900  -2.081   0.949  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.482  -2.373   0.644  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.649  -1.312   0.742  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.273  -0.057   1.127  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.630   0.064   2.565  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.291   1.043   0.790  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.029   0.777   1.425  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.670  -0.520   1.140  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.812  -1.541   0.450  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.087  -2.924   1.068  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.944  -1.559  -1.044  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.046  -0.856  -1.685  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.787   0.196  -0.901  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.972   0.683  -1.636  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.253  -0.119  -2.923  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.600   2.061  -2.235  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.240   0.852  -0.910  1.00  0.00           C  
HETATM   26  O2  UNL     1       5.793   2.146  -1.108  1.00  0.00           O  
HETATM   27  C25 UNL     1       5.275   0.586   0.546  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.947   0.501   1.233  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.033  -0.367   0.463  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.721  -1.700   0.279  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.466   0.195   0.184  1.00  0.00           C  
HETATM   32  C30 UNL     1      -2.955   1.564   0.488  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.868   3.810   1.002  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.049   2.974   2.073  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.555   3.656   0.480  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.981   1.915  -1.804  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.375   2.908  -1.297  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.567   1.133  -1.324  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.930   0.817   2.140  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.242   0.929   0.941  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.160  -1.369   1.387  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.535  -0.862  -0.264  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.899  -0.706  -2.014  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.437  -1.649  -1.690  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.936  -2.715  -0.810  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.136  -1.987   2.005  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.481  -2.981   0.588  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.121  -3.358   0.360  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.699   0.231   2.785  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.098   0.926   3.067  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.260  -0.834   3.141  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.306   1.178  -0.286  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.669   2.009   1.232  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.870   0.949   2.534  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.657   1.676   1.144  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.941  -0.976   2.143  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.083  -3.722   0.300  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.288  -3.227   1.797  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.993  -2.912   1.707  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.020  -2.657  -1.325  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.034  -1.283  -1.550  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.669  -0.319  -2.608  1.00  0.00           H  
HETATM   63  H31 UNL     1       2.823  -1.559  -2.108  1.00  0.00           H  
HETATM   64  H32 UNL     1       2.034   1.027  -0.747  1.00  0.00           H  
HETATM   65  H33 UNL     1       4.704  -1.087  -2.724  1.00  0.00           H  
HETATM   66  H34 UNL     1       3.417  -0.100  -3.618  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.067   0.488  -3.426  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.361   2.382  -2.965  1.00  0.00           H  
HETATM   69  H37 UNL     1       3.543   2.741  -1.344  1.00  0.00           H  
HETATM   70  H38 UNL     1       2.592   2.029  -2.685  1.00  0.00           H  
HETATM   71  H39 UNL     1       6.045   0.187  -1.358  1.00  0.00           H  
HETATM   72  H40 UNL     1       6.297   2.194  -1.937  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.856   1.377   1.116  1.00  0.00           H  
HETATM   74  H42 UNL     1       5.844  -0.354   0.821  1.00  0.00           H  
HETATM   75  H43 UNL     1       3.637   1.508   1.473  1.00  0.00           H  
HETATM   76  H44 UNL     1       4.126  -0.005   2.229  1.00  0.00           H  
HETATM   77  H45 UNL     1       4.626  -1.467  -0.362  1.00  0.00           H  
HETATM   78  H46 UNL     1       3.170  -2.433  -0.303  1.00  0.00           H  
HETATM   79  H47 UNL     1       4.179  -2.082   1.223  1.00  0.00           H  
HETATM   80  H48 UNL     1      -1.944   0.282  -0.821  1.00  0.00           H  
HETATM   81  H49 UNL     1      -2.696   1.846   1.552  1.00  0.00           H  
HETATM   82  H50 UNL     1      -2.408   2.355  -0.109  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   27   71
CONECT   26   72
CONECT   27   28   73   74
CONECT   28   29   75   76
CONECT   29   30
CONECT   30   77   78   79
CONECT   31   32   80
CONECT   32   81   82
END

HMDB0034685
     RDKit          3D
Myricadiol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.7450    3.1176    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148    1.7957    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    1.9597   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    0.7157    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -0.6659    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.9028    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.4842   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.6787   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.0808    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -2.3734    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.3118    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.0570    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    0.0640    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    1.0435    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7769    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.5197    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.5406    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -2.9239    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.5589   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.8558   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    0.1960   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    0.6827   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.1194   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.0612   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    0.8517   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.1459   -1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    0.5862    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    0.5010    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.3668    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.7002    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.1950    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.5642    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    3.8096    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    2.9742    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    3.6557    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    1.9152   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    2.9079   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    1.1331   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.8174    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.9286    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -1.3689    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.8617   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7061   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -1.6488   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -2.7153   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -1.9866    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -2.9811    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -3.3579    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.2315    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    0.9257    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -0.8343    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    1.1785   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.0090    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    0.9489    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.6756    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.9756    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -3.7222    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -3.2267    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -2.9120    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -2.6569   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.2834   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.3190   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -1.5588   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    1.0273   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041   -1.0875   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.0998   -3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.4876   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.3822   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    2.7410   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.0290   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.1874   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    2.1940   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    1.3770    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -0.3538    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.5082    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.0054    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -1.4675   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -2.4333   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -2.0819    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.2822   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    1.8459    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    2.3547   -0.1087 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  1  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
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-D-Friedoolean-14-ene-3,28-diol	HMDB
Myricardiol	HMDB

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Weight

442.7168

Monoisotopic Molecular Weight

442.381080844

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-ol

Traditional Name

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

CAS Registry Number

17884-88-7

SMILES

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

InChI Identifier

InChI=1S/C30H50O2/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/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3

InChI Key

RJAKLUPHSBOQNU-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 alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034685)

Source

Endogenous

Endogenous (HMDB: HMDB0034685)

Animal

Animal (HMDB: HMDB0034685)

Exogenous

Food

Food (HMDB: HMDB0034685)

Exogenous (HMDB: HMDB0034685)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034685)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034685)

Lipid metabolism pathway (HMDB: HMDB0034685)

Cellular process

Cell signaling (HMDB: HMDB0034685)

Biochemical process

Lipid transport (HMDB: HMDB0034685)

Role

Biological role

Energy source (HMDB: HMDB0034685)
Mineral-corticoid (HMDB: HMDB0034685)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034685)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	271 - 273 °C	Not Available
Boiling Point	520.48 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00019 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.171 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	6.55	ALOGPS
logP	6.12	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.95	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.68 m³·mol⁻¹	ChemAxon
Polarizability	55.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.255	31661259
DarkChem	[M-H]-	198.128	31661259
DeepCCS	[M+H]+	213.265	30932474
DeepCCS	[M-H]-	210.907	30932474
DeepCCS	[M-2H]-	244.779	30932474
DeepCCS	[M+Na]+	220.007	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.2	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	212.8	32859911
AllCCS	[M+HCOO]-	215.1	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.	9.49 minutes	32390414
Predicted by Siyang on May 30, 2022	22.5023 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3333.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	510.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	275.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	692.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	964.4 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	1025.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1739.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	640.5 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	2072.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	725.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	245.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	561.8 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricadiol	CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1	2548.7	Standard polar	33892256
Myricadiol	CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1	3526.8	Standard non polar	33892256
Myricadiol	CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1	3709.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricadiol,1TMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1	3630.7	Semi standard non polar	33892256
Myricadiol,1TMS,isomer #2	CC1(C)CCC2(CO)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C)CCC43C)C2C1	3635.9	Semi standard non polar	33892256
Myricadiol,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)CCC43C)C2C1	3553.1	Semi standard non polar	33892256
Myricadiol,1TBDMS,isomer #1	CC1(C)CCC2(CO[Si](C)(C)C(C)(C)C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1	3874.4	Semi standard non polar	33892256
Myricadiol,1TBDMS,isomer #2	CC1(C)CCC2(CO)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1	3863.3	Semi standard non polar	33892256
Myricadiol,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)CCC43C)C2C1	4044.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myricadiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0222900000-6315ba728b2f91f213de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricadiol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1021090000-256a43b15768a7e49d63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricadiol 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 - Myricadiol 10V, Positive-QTOF	splash10-004l-0000900000-8aa716d0cc5e18acf358	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 20V, Positive-QTOF	splash10-056r-1132900000-44be123e890f9b6e1853	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 40V, Positive-QTOF	splash10-015a-3689200000-d02aacd16cd5f45dbd65	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 10V, Negative-QTOF	splash10-0006-0000900000-27bb331251e40daa0a7b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 20V, Negative-QTOF	splash10-006x-0001900000-9d6d861c717a4c7c1f35	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 40V, Negative-QTOF	splash10-0005-1009600000-d51aedfa4fc5a9bd4ec7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 10V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 20V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 40V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 10V, Positive-QTOF	splash10-0006-0000900000-aefe8bb7e5e14349dc03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 20V, Positive-QTOF	splash10-05bf-1049800000-b3eb4fecb8258fad93f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricadiol 40V, Positive-QTOF	splash10-0a4r-4982000000-85bdbf9f1ed58d55b68f	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

FDB013214

KNApSAcK ID

C00030797

Chemspider ID

4159790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4979342

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1399851

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 Myricadiol (HMDB0034685)

MOL for HMDB0034685 (Myricadiol)

3D MOL for HMDB0034685 (Myricadiol)

3D SDF for HMDB0034685 (Myricadiol)

3D-SDF for HMDB0034685 (Myricadiol)

PDB for HMDB0034685 (Myricadiol)

3D PDB for HMDB0034685 (Myricadiol)

SMILES for HMDB0034685 (Myricadiol)

INCHI for HMDB0034685 (Myricadiol)

Structure for HMDB0034685 (Myricadiol)

3D Structure for HMDB0034685 (Myricadiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra