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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:44:44 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035730

Secondary Accession Numbers

HMDB35730

Metabolite Identification

Common Name

Camelledionol

Description

Camelledionol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Camelledionol.

Structure

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

  Mrv0541 02241207462D          

 32 36  0  0  0  0            999 V2000
   -2.4955   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0886    2.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 23  2  0  0  0  0
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  3 24  1  0  0  0  0
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 12 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END

HMDB0035730
     RDKit          3D
Camelledionol
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.4618   -1.3382    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -1.0777    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9244    1.2607    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.3246    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    2.4310   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9890    0.1335   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0243    0.5536   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241207462D          

 32 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035730

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-21,32H,9-17H2,1-7H3

> <INCHI_KEY>
MIXYQNXUKFPGRJ-UHFFFAOYSA-N

> <FORMULA>
C29H44O3

> <MOLECULAR_WEIGHT>
440.6579

> <EXACT_MASS>
440.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.58692221651405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-dione

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
5.9179920236666685

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.01323060713452

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.775766268683224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.771679402719596

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
128.75419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035730
     RDKit          3D
Camelledionol
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.4618   -1.3382    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -1.0777    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -2.1019   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7044    0.2848   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    1.2607    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.3246    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    2.4310   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.7109    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.7499    2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    2.0223    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    0.6860    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -0.0698    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.0814   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.0482   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.3660   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.1834   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.6460   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -1.4436   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.5210    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -2.3226    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.3039    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -1.6765    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    0.1335   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.8216    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.5536   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    0.5346   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.6121    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.3763    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.9454   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    2.2101   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.1167   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -1.1687   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937   -0.7759    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -1.0372    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.4111    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -2.9949   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -2.3995   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936   -1.6854   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991    0.5470   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    0.3795   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    0.9325    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751    2.2167    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    2.1212   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    2.3918    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    2.7504    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -0.9051    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.4530    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.6187    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.6557   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -2.1882   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.8793   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.2307   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -1.5242   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -0.8824   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.4202   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -0.9514    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -2.1640    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -2.9321    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -2.9827   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.4054    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.8959    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.4994    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    0.6072   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    1.5831   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.1610   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.9683   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    2.6182   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    1.8177    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.3879    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.7567    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    2.2512   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    3.1275   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    2.1840   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    0.2643   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.8788   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.6984    0.7053 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 29 11  1  0
 29 16  1  0
 26 17  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
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  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      -4.658  -1.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.658  -3.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.322  -3.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.988  -3.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.988  -1.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.322  -0.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.653  -3.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.681  -3.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.681  -1.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.653  -0.878   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.012  -0.878   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.012   0.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.681   1.426   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.653   0.659   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.343  -1.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.671  -0.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.671   0.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.343   1.426   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.997   1.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.997   2.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.671   3.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.343   2.955   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.997  -3.965   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.414  -5.056   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.231  -5.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.988  -0.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.681  -0.103   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.012  -2.422   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.997  -1.648   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.997  -0.103   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.899   5.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.763   4.809   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31   32                                             
CONECT   22   18   21                                                       
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   21                                                            
CONECT   32   21                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0035730
HETATM    1  C1  UNL     1      -5.462  -1.338   1.656  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.166  -1.078   0.186  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.002  -2.102  -0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.704   0.285  -0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.924   1.261   0.717  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.539   1.325   0.186  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.485   2.431  -0.698  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.615   1.711   1.315  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.003   1.750   2.456  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.231   2.022   0.860  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.636   0.686   0.396  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.493  -0.070   1.723  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.568  -0.081  -0.428  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.065  -1.048  -1.177  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.368  -1.366  -1.204  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.272  -0.183  -1.020  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.648  -0.646  -0.694  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.085  -1.444  -1.936  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.864  -1.521   0.475  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.153  -2.323   0.187  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.218  -1.304   0.102  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.371  -1.677   0.244  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.989   0.134  -0.142  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.518   0.822   1.129  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.024   0.554  -1.202  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.616   0.535  -0.511  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.041   1.612   0.349  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.648   1.376   0.853  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.703   0.945  -0.248  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.523   2.210  -1.081  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.053   0.117  -0.510  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.716  -1.169  -0.129  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.394  -0.776   1.898  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.616  -1.037   2.303  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.692  -2.411   1.813  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.334  -2.995  -0.717  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.905  -2.400  -0.019  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.294  -1.685  -1.570  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.399   0.547  -1.220  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.781   0.379  -0.040  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.936   0.932   1.777  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.475   2.217   0.670  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.643   2.121  -1.624  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.689   2.392   1.754  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.298   2.750   0.049  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.206  -0.905   1.647  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.534  -0.453   1.945  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.278   0.619   2.567  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.722  -1.656  -1.811  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.521  -2.188  -0.470  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.557  -1.879  -2.198  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.372   0.231  -2.078  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.143  -1.524  -2.082  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.690  -0.882  -2.837  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.603  -2.420  -1.970  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.197  -0.951   1.399  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.067  -2.164   0.814  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.314  -2.932   1.107  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.059  -2.983  -0.662  1.00  0.00           H  
HETATM   60  H28 UNL     1       6.569   0.405   1.226  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.658   1.896   0.989  1.00  0.00           H  
HETATM   62  H30 UNL     1       5.001   0.499   2.027  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.048   0.607  -0.726  1.00  0.00           H  
HETATM   64  H32 UNL     1       5.783   1.583  -1.506  1.00  0.00           H  
HETATM   65  H33 UNL     1       6.110  -0.161  -2.013  1.00  0.00           H  
HETATM   66  H34 UNL     1       3.672   0.968  -1.558  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.040   2.618  -0.170  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.650   1.818   1.278  1.00  0.00           H  
HETATM   69  H37 UNL     1       1.272   2.388   1.199  1.00  0.00           H  
HETATM   70  H38 UNL     1       1.581   0.757   1.758  1.00  0.00           H  
HETATM   71  H39 UNL     1       1.368   2.251  -1.831  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.637   3.128  -0.476  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.396   2.184  -1.690  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.274   0.264  -1.608  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.629  -1.879  -1.006  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.208  -1.698   0.705  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    8   31
CONECT    7   43
CONECT    8    9    9   10
CONECT   10   11   44   45
CONECT   11   12   13   29
CONECT   12   46   47   48
CONECT   13   14   14   31
CONECT   14   15   49
CONECT   15   16   50   51
CONECT   16   17   29   52
CONECT   17   18   19   26
CONECT   18   53   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   22   23
CONECT   23   24   25   26
CONECT   24   60   61   62
CONECT   25   63   64   65
CONECT   26   27   66
CONECT   27   28   67   68
CONECT   28   29   69   70
CONECT   29   30
CONECT   30   71   72   73
CONECT   31   32   74
CONECT   32   75   76
END

HMDB0035730
     RDKit          3D
Camelledionol
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.4618   -1.3382    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -1.0777    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -2.1019   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7044    0.2848   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    1.2607    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.3246    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    2.4310   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.7109    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.7499    2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    2.0223    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    0.6860    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -0.0698    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.0814   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.0482   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.3660   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.1834   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.6460   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -1.4436   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.5210    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -2.3226    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.3039    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -1.6765    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    0.1335   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.8216    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.5536   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    0.5346   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.6121    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.3763    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.9454   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    2.2101   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.1167   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -1.1687   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937   -0.7759    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -1.0372    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.4111    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -2.9949   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -2.3995   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936   -1.6854   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991    0.5470   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    0.3795   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    0.9325    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751    2.2167    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    2.1212   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    2.3918    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    2.7504    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -0.9051    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.4530    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.6187    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.6557   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -2.1882   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.8793   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.2307   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -1.5242   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -0.8824   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.4202   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -0.9514    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -2.1640    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -2.9321    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -2.9827   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.4054    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.8959    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.4994    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    0.6072   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    1.5831   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.1610   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.9683   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    2.6182   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    1.8177    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.3879    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.7567    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    2.2512   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    3.1275   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    2.1840   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    0.2643   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.8788   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.6984    0.7053 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 29 11  1  0
 29 16  1  0
 26 17  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
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17b-Hydroxy-28-nor-3,16-oleanenedione	HMDB

Chemical Formula

C₂₉H₄₄O₃

Average Molecular Weight

440.6579

Monoisotopic Molecular Weight

440.329045274

IUPAC Name

8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-dione

Traditional Name

8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione

CAS Registry Number

81426-90-6

SMILES

CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2=O

InChI Identifier

InChI=1S/C29H44O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-21,32H,9-17H2,1-7H3

InChI Key

MIXYQNXUKFPGRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035730)

Source

Endogenous

Endogenous (HMDB: HMDB0035730)

Plant

Plant (HMDB: HMDB0035730)

Animal

Animal (HMDB: HMDB0035730)

Exogenous

Food

Food (HMDB: HMDB0035730)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035730)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035730)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035730)

Lipid metabolism pathway (HMDB: HMDB0035730)

Cellular process

Cell signaling (HMDB: HMDB0035730)

Biochemical process

Lipid transport (HMDB: HMDB0035730)

Role

Biological role

Energy source (HMDB: HMDB0035730)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035730)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	232 - 233 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.023 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.53	ALOGPS
logP	5.92	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	128.75 m³·mol⁻¹	ChemAxon
Polarizability	52.59 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]+	200.092	31661259
DarkChem	[M-H]-	197.274	31661259
DeepCCS	[M+H]+	211.113	30932474
DeepCCS	[M-H]-	208.718	30932474
DeepCCS	[M-2H]-	242.196	30932474
DeepCCS	[M+Na]+	217.33	30932474
AllCCS	[M+H]+	210.6	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	212.8	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	216.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camelledionol	CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2=O	2855.4	Standard polar	33892256
Camelledionol	CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2=O	3521.6	Standard non polar	33892256
Camelledionol	CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2=O	3598.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camelledionol,1TMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C)C(=O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3697.8	Semi standard non polar	33892256
Camelledionol,1TMS,isomer #2	CC1(C)CCC2(O)C(=O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3673.3	Semi standard non polar	33892256
Camelledionol,1TMS,isomer #3	CC1(C)CCC2(O)C(O[Si](C)(C)C)=CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3638.2	Semi standard non polar	33892256
Camelledionol,2TMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3598.1	Semi standard non polar	33892256
Camelledionol,2TMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3354.4	Standard non polar	33892256
Camelledionol,2TMS,isomer #2	CC1(C)CCC2(O[Si](C)(C)C)C(=O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3624.6	Semi standard non polar	33892256
Camelledionol,2TMS,isomer #2	CC1(C)CCC2(O[Si](C)(C)C)C(=O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3429.6	Standard non polar	33892256
Camelledionol,2TMS,isomer #3	CC1(C)CCC2(O)C(O[Si](C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3602.6	Semi standard non polar	33892256
Camelledionol,2TMS,isomer #3	CC1(C)CCC2(O)C(O[Si](C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3289.8	Standard non polar	33892256
Camelledionol,3TMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3499.2	Semi standard non polar	33892256
Camelledionol,3TMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3333.8	Standard non polar	33892256
Camelledionol,1TBDMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3914.8	Semi standard non polar	33892256
Camelledionol,1TBDMS,isomer #2	CC1(C)CCC2(O)C(=O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	3899.6	Semi standard non polar	33892256
Camelledionol,1TBDMS,isomer #3	CC1(C)CCC2(O)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3867.5	Semi standard non polar	33892256
Camelledionol,2TBDMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	4065.8	Semi standard non polar	33892256
Camelledionol,2TBDMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3727.1	Standard non polar	33892256
Camelledionol,2TBDMS,isomer #2	CC1(C)CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4087.2	Semi standard non polar	33892256
Camelledionol,2TBDMS,isomer #2	CC1(C)CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	3827.4	Standard non polar	33892256
Camelledionol,2TBDMS,isomer #3	CC1(C)CCC2(O)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4050.4	Semi standard non polar	33892256
Camelledionol,2TBDMS,isomer #3	CC1(C)CCC2(O)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	3596.2	Standard non polar	33892256
Camelledionol,3TBDMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4149.0	Semi standard non polar	33892256
Camelledionol,3TBDMS,isomer #1	CC1(C)CCC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	3759.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Camelledionol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-2248900000-3377c76270b414646a1f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelledionol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1004900000-0500051819413a6e2fd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelledionol 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 - Camelledionol 10V, Positive-QTOF	splash10-0006-0001900000-c4df94f111dd9c929711	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 20V, Positive-QTOF	splash10-00dl-3237900000-7919f2f4be002ca8dcd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 40V, Positive-QTOF	splash10-014s-8159100000-ce6274e99616499767f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 10V, Negative-QTOF	splash10-000i-0000900000-b4dfa7e82257faad0d96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 20V, Negative-QTOF	splash10-000i-0000900000-9647d44ad46de3d8a319	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 40V, Negative-QTOF	splash10-00di-4201900000-0c1cfd5f998158b7a923	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 10V, Negative-QTOF	splash10-000i-0000900000-cd4d1dc404c6b1b942ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 20V, Negative-QTOF	splash10-000i-0000900000-6202e33dfff780438983	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 40V, Negative-QTOF	splash10-000i-0003900000-e7684faa83a7dd4ec05b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 10V, Positive-QTOF	splash10-006x-0000900000-4b87141720aedc3203ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 20V, Positive-QTOF	splash10-0uk9-0494200000-456012de7bbe9feae33d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelledionol 40V, Positive-QTOF	splash10-05fr-5392000000-e6494cfbab0200292bd0	2021-09-23	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

FDB014458

KNApSAcK ID

C00054646

Chemspider ID

21129776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751856

PDB ID

Not Available

ChEBI ID

175556

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851251

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 Camelledionol (HMDB0035730)

MOL for HMDB0035730 (Camelledionol)

3D MOL for HMDB0035730 (Camelledionol)

3D SDF for HMDB0035730 (Camelledionol)

3D-SDF for HMDB0035730 (Camelledionol)

PDB for HMDB0035730 (Camelledionol)

3D PDB for HMDB0035730 (Camelledionol)

SMILES for HMDB0035730 (Camelledionol)

INCHI for HMDB0035730 (Camelledionol)

Structure for HMDB0035730 (Camelledionol)

3D Structure for HMDB0035730 (Camelledionol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra