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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:57:29 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035910

Secondary Accession Numbers

HMDB35910

Metabolite Identification

Common Name

Cedryl acetate

Description

Cedryl acetate belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Based on a literature review a small amount of articles have been published on Cedryl acetate.

Structure

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

HMDB0035910
     RDKit          3D
Cedryl acetate
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.2518   -0.4137    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.0069    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.7832    0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.4113    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.1046   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -0.4987   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.3759   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.8468   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    0.8506   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1074   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.8758   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.4653   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -2.3382    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -2.2902   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.2317    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.3536    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    0.5934    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    1.3935   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.8810   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    0.3657    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.5483    3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -1.3951    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.4979   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.5667   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.2846   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    1.7045   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.9062   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.8796    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    2.8603   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.7694   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4204   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.6885   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -2.6729    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.9244    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.3003    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -2.6269   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -3.2364   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.7436   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    0.0925    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.0618    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -1.4067    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.0777    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.3311    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.2441   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    3.1496   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    3.1748    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    3.3943   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11  5  1  0
 15  9  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END


  Mrv0541 02241219512D          

 19 21  0  0  0  0            999 V2000
   -2.4762   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035910

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C(C)(C)C3CC12CCC3(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3

> <INCHI_KEY>
HQKQRXZEXPXXIG-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.140561477671184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undecan-8-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.632655852999999

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01139931451351

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.678

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cedrol, acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035910
     RDKit          3D
Cedryl acetate
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.2518   -0.4137    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.0069    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.7832    0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.4113    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.1046   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -0.4987   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.3759   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.8468   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    0.8506   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1074   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.8758   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.4653   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -2.3382    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -2.2902   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.2317    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.3536    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    0.5934    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    1.3935   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.8810   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    0.3657    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.5483    3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -1.3951    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.4979   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.5667   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.2846   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    1.7045   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.9062   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.8796    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    2.8603   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.7694   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4204   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.6885   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -2.6729    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.9244    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.3003    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -2.6269   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -3.2364   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.7436   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    0.0925    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.0618    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -1.4067    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.0777    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.3311    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.2441   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    3.1496   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    3.1748    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    3.3943   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11  5  1  0
 15  9  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  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      -4.622  -1.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.622   0.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.288   0.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.955   0.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.955  -1.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.621   0.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.713   0.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713  -1.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.955   1.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.713   1.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.621   2.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.288   2.493   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.801   2.811   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.047   0.957   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.201  -1.752   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.111  -2.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.535   1.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.622   0.267   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.932   2.842   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6    9                                             
CONECT    5    1    4    8                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    5    7   15   16                                             
CONECT    9    4   11                                                       
CONECT   10    7   11   13   14                                             
CONECT   11    9   10                                                       
CONECT   12    3                                                            
CONECT   13   10                                                            
CONECT   14   10   17                                                       
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0035910
HETATM    1  C1  UNL     1       3.252  -0.414   2.686  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.021   0.007   1.269  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.845   0.783   0.727  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.958  -0.411   0.534  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.616  -0.105  -0.773  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.705  -0.499  -1.773  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.390   1.376  -0.921  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.131   1.847  -0.221  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.958   0.851  -0.423  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.645   0.107  -1.730  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.389  -0.876  -1.231  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.370  -1.465  -0.032  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.511  -2.338   0.805  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.494  -2.290  -0.638  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.861  -0.232   0.646  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.211  -0.354   1.273  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.143   0.593   0.577  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.333   1.394  -0.395  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.396   2.881  -0.125  1.00  0.00           C  
HETATM   20  H1  UNL     1       3.852   0.366   3.240  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.259  -0.548   3.175  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.764  -1.395   2.750  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.116  -1.498  -1.548  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.229  -0.567  -2.773  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.481   0.285  -1.841  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.415   1.704  -1.985  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.230   1.906  -0.439  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.356   1.880   0.876  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.095   2.860  -0.578  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.306   0.769  -2.522  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.584  -0.420  -2.040  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.605  -1.689  -1.914  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.437  -2.673   0.277  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.725  -1.924   1.816  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.044  -3.300   1.013  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.220  -2.627  -1.681  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.573  -3.236  -0.055  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.430  -1.744  -0.736  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.142   0.093   1.424  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.192  -0.062   2.348  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.599  -1.407   1.269  1.00  0.00           H  
HETATM   42  H23 UNL     1      -4.016   0.078   0.101  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.613   1.331   1.288  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.793   1.244  -1.405  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.466   3.150  -0.023  1.00  0.00           H  
HETATM   46  H27 UNL     1      -1.783   3.175   0.741  1.00  0.00           H  
HETATM   47  H28 UNL     1      -2.018   3.394  -1.034  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   11
CONECT    6   23   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   15   18
CONECT   10   11   30   31
CONECT   11   12   32
CONECT   12   13   14   15
CONECT   13   33   34   35
CONECT   14   36   37   38
CONECT   15   16   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   44
CONECT   19   45   46   47
END

HMDB0035910
     RDKit          3D
Cedryl acetate
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.2518   -0.4137    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.0069    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.7832    0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.4113    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.1046   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -0.4987   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.3759   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.8468   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    0.8506   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1074   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.8758   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.4653   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -2.3382    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -2.2902   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.2317    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.3536    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    0.5934    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    1.3935   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.8810   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    0.3657    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.5483    3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -1.3951    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.4979   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.5667   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.2846   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    1.7045   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.9062   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.8796    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    2.8603   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.7694   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4204   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.6885   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -2.6729    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.9244    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.3003    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -2.6269   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -3.2364   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.7436   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    0.0925    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.0618    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -1.4067    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.0777    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.3311    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.2441   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    3.1496   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    3.1748    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    3.3943   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11  5  1  0
 15  9  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cedryl acetic acid	Generator
8BetaH-cedran-8-ol acetate	HMDB
8BetaH-cedran-8-ol, acetate	HMDB
Acetic acid, cedrol ester	HMDB
Cedran-8-yl acetate	HMDB
Cedranyl acetate	HMDB
Cedrol acetate	HMDB
2,6,6,8-Tetramethyltricyclo[5.3.1.0¹,⁵]undecan-8-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₈O₂

Average Molecular Weight

264.403

Monoisotopic Molecular Weight

264.20893014

IUPAC Name

2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undecan-8-yl acetate

Traditional Name

cedrol, acetate

CAS Registry Number

77-54-3

SMILES

CC1CCC2C(C)(C)C3CC12CCC3(C)OC(C)=O

InChI Identifier

InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3

InChI Key

HQKQRXZEXPXXIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Cedrane and isocedrane sesquiterpenoids

Alternative Parents

Substituents

Cedrane sesquiterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035910)

Source

Endogenous

Endogenous (HMDB: HMDB0035910)

Animal

Animal (HMDB: HMDB0035910)

Exogenous

Food

Food (HMDB: HMDB0035910)

Exogenous (HMDB: HMDB0035910)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035910)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035910)

Lipid metabolism pathway (HMDB: HMDB0035910)

Cellular process

Cell signaling (HMDB: HMDB0035910)

Biochemical process

Lipid transport (HMDB: HMDB0035910)

Role

Biological role

Energy source (HMDB: HMDB0035910)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035910)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0035910)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	40.00 to 42.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	200.00 to 203.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.55 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.210	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.63	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.68 m³·mol⁻¹	ChemAxon
Polarizability	31.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	163.174	31661259
DarkChem	[M-H]-	158.725	31661259
DeepCCS	[M-2H]-	195.871	30932474
DeepCCS	[M+Na]+	171.412	30932474
AllCCS	[M+H]+	164.1	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.1	32859911
AllCCS	[M-H]-	172.8	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	173.6	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.	7.8 minutes	32390414
Predicted by Siyang on May 30, 2022	19.0318 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2660.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	583.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	267.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	858.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	923.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1515.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	502.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1676.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	468.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	519.6 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
Cedryl acetate	CC1CCC2C(C)(C)C3CC12CCC3(C)OC(C)=O	2178.7	Standard polar	33892256
Cedryl acetate	CC1CCC2C(C)(C)C3CC12CCC3(C)OC(C)=O	1712.6	Standard non polar	33892256
Cedryl acetate	CC1CCC2C(C)(C)C3CC12CCC3(C)OC(C)=O	1689.6	Semi standard non polar	33892256

Spectra

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

FDB014698

KNApSAcK ID

C00029918

Chemspider ID

209770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

240121

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002481

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 ]
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Showing metabocard for Cedryl acetate (HMDB0035910)

MOL for HMDB0035910 (Cedryl acetate)

3D MOL for HMDB0035910 (Cedryl acetate)

3D SDF for HMDB0035910 (Cedryl acetate)

3D-SDF for HMDB0035910 (Cedryl acetate)

PDB for HMDB0035910 (Cedryl acetate)

3D PDB for HMDB0035910 (Cedryl acetate)

SMILES for HMDB0035910 (Cedryl acetate)

INCHI for HMDB0035910 (Cedryl acetate)

Structure for HMDB0035910 (Cedryl acetate)

3D Structure for HMDB0035910 (Cedryl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized