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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:17:10 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040710

Secondary Accession Numbers

HMDB40710

Metabolite Identification

Common Name

Cycloartan-29-ol

Description

Cycloartan-29-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Cycloartan-29-ol.

Structure

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

  Mrv0541 05061312042D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 18  1  0  0  0  0
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 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0040710
     RDKit          3D
Cycloartan-29-ol
 83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061312042D          

 31 35  0  0  0  0            999 V2000
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 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040710

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3

> <INCHI_KEY>
KBRQGRJBDVDSBP-UHFFFAOYSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.809637061861544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl]methanol

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.903281771

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592337677126274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227511500024967

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.44239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040710
     RDKit          3D
Cycloartan-29-ol
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.8676    1.0191   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451    1.0367    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    2.3473    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    0.8543    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -0.4616   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.8274   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.9040    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -1.9796    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -1.2698    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -2.6187   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.6945   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -1.2899   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.4629   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.8288   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.8282   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -1.2135    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -0.0733   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    0.3654    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2967   -0.7358    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818    0.4507   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    1.3546   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    1.6323    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.7358    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    2.2342    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    0.9601   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.0151   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    0.5404   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.4501    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.6887    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -0.3849   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.3028   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    1.2913   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    1.6775   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2446   -0.0244   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    0.2063    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    3.0789    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    2.7883    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    2.2112    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    1.6794   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.8514    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.4176   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -1.2320    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.1155   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.8401   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    0.0431    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.1900    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -1.6369    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -2.8599    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -1.4658    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -3.4274    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -2.5958   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -3.4810   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -2.7728    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.6002   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.7967   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -2.3519   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.8231    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.9513   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -2.7771    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -2.0101    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.8322    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.5791   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380   -1.6391    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925   -0.3110    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.8819    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977   -0.5530   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991    0.6897   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    0.9893   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    1.9439    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    1.4700    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    3.5910    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    3.0796   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    3.0163    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    2.1303    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    2.0797   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.4197   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.9243    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    2.2822   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    1.4171    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.2513    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    0.7828   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.1901   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -0.3332   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 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
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
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 11 52  1  0
 11 53  1  0
 13 54  1  0
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 15 58  1  0
 15 59  1  0
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 17 62  1  0
 19 63  1  0
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 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.851  -0.682   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    9   10                                                       
CONECT    8   14   15                                                       
CONECT    9    7   21                                                       
CONECT   10    7   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   16   23                                                       
CONECT   14    8   26                                                       
CONECT   15    8   29                                                       
CONECT   16   13   28                                                       
CONECT   17   18   27                                                       
CONECT   18   17   30                                                       
CONECT   19   29   30                                                       
CONECT   20   26   31                                                       
CONECT   21    1    2    9                                                  
CONECT   22    3   10   23                                                  
CONECT   23   13   22   27                                                  
CONECT   24   11   26   29                                                  
CONECT   25   12   28   30                                                  
CONECT   26    4   14   20   24                                             
CONECT   27    5   17   23   28                                             
CONECT   28    6   16   25   27                                             
CONECT   29   15   19   24   30                                             
CONECT   30   18   19   25   29                                             
CONECT   31   20                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0040710
HETATM    1  C1  UNL     1       7.868   1.019  -0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.045   1.037   0.842  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.233   2.347   1.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.562   0.854   0.483  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.460  -0.462  -0.208  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.058  -0.827  -0.655  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.126  -0.904   0.493  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.659  -1.980   1.476  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.734  -1.270   0.226  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.542  -2.619  -0.447  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.013  -2.694  -0.305  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.371  -1.290  -0.814  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.617  -1.463  -2.273  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.579  -0.829  -0.042  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.707  -1.828  -0.086  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.817  -1.214   0.783  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.369  -0.073  -0.089  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.704   0.365   0.354  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.297  -0.736   1.250  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.682   0.451  -0.828  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.231   1.355  -1.778  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.776   1.632   1.139  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.947   2.736   0.519  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.532   2.234   0.484  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.340   0.960  -0.253  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.585   1.015  -1.622  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.939   0.540  -0.413  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.825   1.450   0.136  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.383   0.689   0.524  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.800  -0.385  -0.474  1.00  0.00           C  
HETATM   31  C30 UNL     1       1.238   0.303  -1.713  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.282   1.291  -1.320  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.743   1.677  -0.344  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.245  -0.024  -0.603  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.395   0.206   1.480  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.504   3.079   1.140  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.230   2.788   1.420  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.046   2.211   2.641  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.269   1.679  -0.173  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.045   0.851   1.465  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.076  -0.418  -1.137  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.910  -1.232   0.443  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.791  -0.116  -1.428  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.156  -1.840  -1.123  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.238   0.043   1.094  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.842  -2.190   2.166  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.586  -1.637   1.948  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.886  -2.860   0.855  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.213  -1.466   1.258  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.035  -3.427   0.096  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.788  -2.596  -1.524  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.419  -3.481  -0.923  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.187  -2.773   0.772  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.979  -0.600  -2.823  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.353  -1.797  -2.733  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.281  -2.352  -2.400  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.259  -0.823   1.044  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.146  -1.951  -1.082  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.378  -2.777   0.341  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.549  -2.010   0.931  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.405  -0.832   1.732  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.514  -0.579  -1.094  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.538  -1.639   0.681  1.00  0.00           H  
HETATM   64  H33 UNL     1      -7.292  -0.311   1.575  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.720  -0.882   2.161  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.698  -0.553  -1.295  1.00  0.00           H  
HETATM   67  H36 UNL     1      -7.699   0.690  -0.466  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.590   0.989  -2.406  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.823   1.944   1.230  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.355   1.470   2.166  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.981   3.591   1.226  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.327   3.080  -0.441  1.00  0.00           H  
HETATM   73  H42 UNL     1      -2.903   3.016   0.012  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.206   2.130   1.539  1.00  0.00           H  
HETATM   75  H44 UNL     1      -2.390   2.080  -1.945  1.00  0.00           H  
HETATM   76  H45 UNL     1      -3.087   0.420  -2.387  1.00  0.00           H  
HETATM   77  H46 UNL     1      -1.241   1.924   1.055  1.00  0.00           H  
HETATM   78  H47 UNL     1      -0.611   2.282  -0.559  1.00  0.00           H  
HETATM   79  H48 UNL     1       1.248   1.417   0.529  1.00  0.00           H  
HETATM   80  H49 UNL     1       0.386   0.251   1.537  1.00  0.00           H  
HETATM   81  H50 UNL     1       0.299   0.783  -2.156  1.00  0.00           H  
HETATM   82  H51 UNL     1       1.892   1.190  -1.558  1.00  0.00           H  
HETATM   83  H52 UNL     1       1.721  -0.333  -2.475  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   30   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   30
CONECT   13   54   55   56
CONECT   14   15   27   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   25   62
CONECT   18   19   20   22
CONECT   19   63   64   65
CONECT   20   21   66   67
CONECT   21   68
CONECT   22   23   69   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   27
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31
CONECT   31   81   82   83
END

HMDB0040710
     RDKit          3D
Cycloartan-29-ol
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.8676    1.0191   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451    1.0367    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    2.3473    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    0.8543    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -0.4616   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.8274   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.9040    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -1.9796    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -1.2698    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -2.6187   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.6945   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -1.2899   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.4629   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.8288   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.8282   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -1.2135    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -0.0733   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    0.3654    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2967   -0.7358    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818    0.4507   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    1.3546   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    1.6323    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.7358    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    2.2342    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    0.9601   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.0151   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    0.5404   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.4501    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.6887    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -0.3849   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.3028   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    1.2913   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    1.6775   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2446   -0.0244   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    0.2063    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    3.0789    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    2.7883    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    2.2112    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    1.6794   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.8514    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.4176   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -1.2320    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.1155   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.8401   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    0.0431    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.1900    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -1.6369    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -2.8599    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -1.4658    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -3.4274    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -2.5958   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -3.4810   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -2.7728    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.6002   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.7967   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -2.3519   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.8231    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.9513   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -2.7771    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -2.0101    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.8322    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.5791   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380   -1.6391    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925   -0.3110    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.8819    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977   -0.5530   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991    0.6897   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    0.9893   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    1.9439    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    1.4700    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    3.5910    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    3.0796   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    3.0163    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    2.1303    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    2.0797   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.4197   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.9243    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    2.2822   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    1.4171    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.2513    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    0.7828   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.1901   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -0.3332   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 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
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
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 20 66  1  0
 20 67  1  0
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 23 71  1  0
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 24 73  1  0
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 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,19-Cyclolanostan-29-ol	HMDB

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.7333

Monoisotopic Molecular Weight

428.401816286

IUPAC Name

[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl]methanol

Traditional Name

[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl]methanol

CAS Registry Number

157772-01-5

SMILES

CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO

InChI Identifier

InChI=1S/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3

InChI Key

KBRQGRJBDVDSBP-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
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Cholane-skeleton
Steroid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040710)

Source

Endogenous

Endogenous (HMDB: HMDB0040710)

Plant

Plant (HMDB: HMDB0040710)

Animal

Animal (HMDB: HMDB0040710)

Exogenous

Food

Food (HMDB: HMDB0040710)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040710)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040710)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040710)

Lipid metabolism pathway (HMDB: HMDB0040710)

Cellular process

Cell signaling (HMDB: HMDB0040710)

Biochemical process

Lipid transport (HMDB: HMDB0040710)

Role

Biological role

Energy source (HMDB: HMDB0040710)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040710)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 182 °C	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
Water Solubility	1.8e-05 g/L	ALOGPS
logP	6.65	ALOGPS
logP	7.9	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	-1.2	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	131.44 m³·mol⁻¹	ChemAxon
Polarizability	55.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.0	31661259
DarkChem	[M-H]-	192.758	31661259
DeepCCS	[M-2H]-	250.956	30932474
DeepCCS	[M+Na]+	226.309	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.5	32859911
AllCCS	[M+NH4]+	213.8	32859911
AllCCS	[M+Na]+	214.2	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	208.5	32859911
AllCCS	[M+HCOO]-	211.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cycloartan-29-ol	CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO	2645.3	Standard polar	33892256
Cycloartan-29-ol	CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO	3330.6	Standard non polar	33892256
Cycloartan-29-ol	CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO	3430.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cycloartan-29-ol,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C)CCCC45CC35CCC12C	3422.2	Semi standard non polar	33892256
Cycloartan-29-ol,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C(C)(C)C)CCCC45CC35CCC12C	3655.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartan-29-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4139700000-96ab7fda37e21137f0e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartan-29-ol GC-MS (1 TMS) - 70eV, Positive	splash10-000i-3011900000-482a1562918dcfdba951	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartan-29-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartan-29-ol 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 - Cycloartan-29-ol 10V, Positive-QTOF	splash10-01t9-0002900000-22e56711dabae29516f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 20V, Positive-QTOF	splash10-08i0-3029600000-b168cf7db62748954c98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 40V, Positive-QTOF	splash10-0a4l-4129100000-0192b081acb867b7ead7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 10V, Negative-QTOF	splash10-004i-0001900000-a0a111c4c95dc54eeaca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 20V, Negative-QTOF	splash10-004j-0005900000-f300e52759ba71aa7710	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 40V, Negative-QTOF	splash10-001i-1009100000-f2dd39252fc3bc2a2f17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 10V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 20V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 40V, Negative-QTOF	splash10-004i-0001900000-25e4d6fac7e3663a1172	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 10V, Positive-QTOF	splash10-01t9-5112900000-db6b87fbd64e740be721	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 20V, Positive-QTOF	splash10-0zfu-9232100000-b75cb0f83ab7ef1cccc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartan-29-ol 40V, Positive-QTOF	splash10-0a4i-9351100000-3ca7271d95eac5ea182b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020514

KNApSAcK ID

Not Available

Chemspider ID

74886485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752913

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885701

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 Cycloartan-29-ol (HMDB0040710)

MOL for HMDB0040710 (Cycloartan-29-ol)

3D MOL for HMDB0040710 (Cycloartan-29-ol)

3D SDF for HMDB0040710 (Cycloartan-29-ol)

3D-SDF for HMDB0040710 (Cycloartan-29-ol)

PDB for HMDB0040710 (Cycloartan-29-ol)

3D PDB for HMDB0040710 (Cycloartan-29-ol)

SMILES for HMDB0040710 (Cycloartan-29-ol)

INCHI for HMDB0040710 (Cycloartan-29-ol)

Structure for HMDB0040710 (Cycloartan-29-ol)

3D Structure for HMDB0040710 (Cycloartan-29-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra