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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 02:57:58 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242356

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

Description

(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on (1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-3-[(e)-2-[(1r,7ar)-1-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652308302105082D          

 29 31  0  0  0  0            999 V2000
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  3  1  4  0  0  0
  9 10  2  0  0  0  0
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 27 29  1  0  0  0  0
M  END

HMDB0242650
     RDKit          3D
Isotachysterol
 73 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308302105082D          

 29 31  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0242356

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C=CC(C)C1CCC2=C(CCCC12C)C=CC1=C(C)CCC(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3

> <INCHI_KEY>
WHIQZYTVWTZJNO-UHFFFAOYSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.659

> <EXACT_MASS>
396.339216037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.20434946827517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.948966699333335

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.314426376450978

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3490699029403412

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.69559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242650
     RDKit          3D
Isotachysterol
 73 75  0  0  0  0  0  0  0  0999 V2000
   -6.7670   -0.4646    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    0.3916    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    0.3551    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.4983    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -0.8018    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -0.5702    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.2471    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.2860    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.9054    2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.8984    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.9852    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -2.2506    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    0.1106    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.0465   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    1.0523   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    2.3546   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.2286   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    1.5437    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.0187   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.1450    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -2.5062   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.1069   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.0626   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.5041   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577    1.1384   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    1.4108   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    0.2331   -2.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1637    2.0562   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759    1.2183    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -0.1819    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -1.5337    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8348   -0.2640    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -1.1113    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.6156    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.2947    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -2.3223    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -2.8220    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -1.4713    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.1041    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.7506    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -3.1221    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -2.5310   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -2.0999    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    1.1124    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -1.0349   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    0.7712   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    2.7245   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    3.1082   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    2.2067   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    2.0720   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    2.6419    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    1.2483    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820    1.0499    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947    0.0582   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.9342   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    0.0989   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -3.2366    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -2.4449   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -2.9082   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.5767   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    0.2901   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    1.6307    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    1.7498   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    0.2172   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.3555   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    2.0868   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.5125   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768    2.1214   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658    0.4350   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757    2.0728   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358    3.0500   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4210    0.6177    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.9535    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 24  6  1  0
 20  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.465   2.016   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.161   3.072   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.910   4.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.447   3.801   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.923   5.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.429   5.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.460   4.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.905   7.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.411   7.370   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.875   8.195   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   12   17   20                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11                                                       
CONECT   20   16                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0242650
HETATM    1  C1  UNL     1      -6.767  -0.465   2.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.397   0.392   0.898  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.131   0.355   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.193  -0.498   1.118  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.980  -0.802   1.069  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.734  -0.570   0.400  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.634  -1.247   0.741  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.396  -2.286   1.766  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.979  -1.905   2.283  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.538  -0.898   1.290  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.979  -0.985   1.236  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.635  -2.251   0.836  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.537   0.111   0.389  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.446  -0.047  -0.536  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.988   1.052  -1.366  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.284   2.355  -1.131  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.467   1.229  -1.211  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.899   1.544   0.183  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.243   0.019  -1.682  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.701  -1.145   0.091  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.933  -2.506  -0.537  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.680  -0.107  -0.939  1.00  0.00           C  
HETATM   23  C23 UNL     1      -0.194   1.063  -0.651  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.623   0.504  -0.623  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.858   1.138  -0.786  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.076   1.411  -1.655  1.00  0.00           C  
HETATM   27  O1  UNL     1      -6.492   0.233  -2.243  1.00  0.00           O  
HETATM   28  C27 UNL     1      -7.164   2.056  -0.819  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.476   1.218   0.370  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.168  -0.182   2.987  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.656  -1.534   1.831  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.835  -0.264   2.365  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.711  -1.111   1.992  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.764  -1.616   1.924  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.393  -3.295   1.301  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.100  -2.322   2.593  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.594  -2.822   2.362  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.869  -1.471   3.290  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.230   0.104   1.696  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.422  -0.751   2.258  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.411  -3.122   1.517  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.568  -2.531  -0.222  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.748  -2.100   1.011  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.134   1.112   0.579  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.846  -1.035  -0.724  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.805   0.771  -2.434  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.326   2.725  -0.108  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.706   3.108  -1.821  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.218   2.207  -1.475  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.771   2.072  -1.868  1.00  0.00           H  
HETATM   51  H22 UNL     1       7.117   2.642   0.296  1.00  0.00           H  
HETATM   52  H23 UNL     1       6.204   1.248   0.968  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.882   1.050   0.436  1.00  0.00           H  
HETATM   54  H25 UNL     1       7.395   0.058  -2.763  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.826  -0.934  -1.322  1.00  0.00           H  
HETATM   56  H27 UNL     1       8.268   0.099  -1.217  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.321  -3.237   0.201  1.00  0.00           H  
HETATM   58  H29 UNL     1       1.534  -2.445  -1.470  1.00  0.00           H  
HETATM   59  H30 UNL     1      -0.052  -2.908  -0.869  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.267  -0.577  -1.885  1.00  0.00           H  
HETATM   61  H32 UNL     1       1.663   0.290  -1.259  1.00  0.00           H  
HETATM   62  H33 UNL     1       0.045   1.631   0.243  1.00  0.00           H  
HETATM   63  H34 UNL     1      -0.160   1.750  -1.522  1.00  0.00           H  
HETATM   64  H35 UNL     1      -1.947   0.217  -1.626  1.00  0.00           H  
HETATM   65  H36 UNL     1      -2.215   1.356  -0.261  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.371   2.087  -0.523  1.00  0.00           H  
HETATM   67  H38 UNL     1      -4.185   0.513  -1.424  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.777   2.121  -2.429  1.00  0.00           H  
HETATM   69  H40 UNL     1      -6.966   0.435  -3.083  1.00  0.00           H  
HETATM   70  H41 UNL     1      -8.076   2.073  -1.469  1.00  0.00           H  
HETATM   71  H42 UNL     1      -6.836   3.050  -0.523  1.00  0.00           H  
HETATM   72  H43 UNL     1      -8.421   0.618   0.217  1.00  0.00           H  
HETATM   73  H44 UNL     1      -7.728   1.953   1.206  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4   25
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    7   24
CONECT    7    8   20
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   20   39
CONECT   11   12   13   40
CONECT   12   41   42   43
CONECT   13   14   14   44
CONECT   14   15   45
CONECT   15   16   17   46
CONECT   16   47   48   49
CONECT   17   18   19   50
CONECT   18   51   52   53
CONECT   19   54   55   56
CONECT   20   21   22
CONECT   21   57   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   64   65
CONECT   25   26   66   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70   71
CONECT   29   72   73
END

HMDB0242650
     RDKit          3D
Isotachysterol
 73 75  0  0  0  0  0  0  0  0999 V2000
   -6.7670   -0.4646    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    0.3916    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    0.3551    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.4983    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -0.8018    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -0.5702    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.2471    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.2860    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.9054    2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.8984    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.9852    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -2.2506    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    0.1106    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.0465   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    1.0523   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    2.3546   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.2286   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    1.5437    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.0187   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.1450    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -2.5062   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.1069   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.0626   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.5041   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577    1.1384   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    1.4108   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    0.2331   -2.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1637    2.0562   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759    1.2183    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -0.1819    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -1.5337    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8348   -0.2640    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -1.1113    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.6156    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.2947    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -2.3223    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -2.8220    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -1.4713    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.1041    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.7506    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -3.1221    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -2.5310   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -2.0999    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    1.1124    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -1.0349   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    0.7712   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    2.7245   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    3.1082   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    2.2067   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    2.0720   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    2.6419    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    1.2483    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820    1.0499    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947    0.0582   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.9342   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    0.0989   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -3.2366    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -2.4449   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -2.9082   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.5767   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    0.2901   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    1.6307    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    1.7498   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    0.2172   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.3555   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    2.0868   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.5125   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768    2.1214   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658    0.4350   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757    2.0728   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358    3.0500   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4210    0.6177    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.9535    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 24  6  1  0
 20  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O

Average Molecular Weight

396.659

Monoisotopic Molecular Weight

396.339216037

IUPAC Name

3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

Traditional Name

3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C=CC(C)C1CCC2=C(CCCC12C)C=CC1=C(C)CCC(O)C1

InChI Identifier

InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3

InChI Key

WHIQZYTVWTZJNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	6.49	ALOGPS
logP	6.95	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	18.31	ChemAxon
pKa (Strongest Basic)	-1.3	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	6	ChemAxon
Refractivity	129.7 m³·mol⁻¹	ChemAxon
Polarizability	51.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	232.109	30932474
DeepCCS	[M+Na]+	207.343	30932474

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.	8.82 minutes	32390414
Predicted by Siyang on May 30, 2022	29.7152 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol,1TMS,isomer #1	CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2)CC(O[Si](C)(C)C)CC1	3203.2	Semi standard non polar	33892256
(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol,1TMS,isomer #1	CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2)CC(O[Si](C)(C)C)CC1	3162.7	Standard non polar	33892256
(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol,1TMS,isomer #1	CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2)CC(O[Si](C)(C)C)CC1	3317.5	Standard polar	33892256
(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol,1TBDMS,isomer #1	CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2)CC(O[Si](C)(C)C(C)(C)C)CC1	3436.7	Semi standard non polar	33892256
(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol,1TBDMS,isomer #1	CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2)CC(O[Si](C)(C)C(C)(C)C)CC1	3424.4	Standard non polar	33892256
(1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol,1TBDMS,isomer #1	CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2)CC(O[Si](C)(C)C(C)(C)C)CC1	3452.5	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21237415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78410450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (HMDB0242356)

MOL for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

3D MOL for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

3D SDF for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

3D-SDF for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

PDB for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

3D PDB for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

SMILES for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

INCHI for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

Structure for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

3D Structure for HMDB0242356 ((1R)-3-[(E)-2-[(1R,7Ar)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized