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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:04:21 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035128

Secondary Accession Numbers

HMDB35128

Metabolite Identification

Common Name

Parkeol

Description

Parkeol 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 Parkeol.

Structure

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


  Mrv0541 02241216502D          

 33 36  0  0  0  0            999 V2000
   -0.5893   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1252   -3.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
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  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  6  0  0  0
M  END

HMDB0035128
     RDKit          3D
Parkeol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.3728    1.5432    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv0541 02241216502D          

 33 36  0  0  0  0            999 V2000
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  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
 10 23  1  1  0  0  0
 14 24  1  1  0  0  0
 15 25  1  6  0  0  0
 13 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0035128

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@]3([H])C(C)(C)C(O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26?,28-,29-,30+/m1/s1

> <INCHI_KEY>
MLVSYGCURCOSKP-LFXYTPDNSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.15872473139413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
7.750330345666665

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553793233935348

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806970839476678

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.81130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035128
     RDKit          3D
Parkeol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.3728    1.5432    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    0.2708   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9252    0.1021   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -0.7042   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -0.9368   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    0.0413    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -0.2471    1.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0941    0.9456    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -0.0339    0.1750 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3451   -0.8172   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.8285   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.1993   -0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0117    1.2705   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.8629   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0271   -0.7380   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -0.4598   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.3979   -0.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2465    0.9168   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619    0.6467   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    2.4531   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869    0.3895    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951   -0.6156   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.0430    1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.1322    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -0.3946    0.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7558   -1.8785    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.3270    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.1609    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.2307    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.5108    0.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8473   -2.0144    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    1.5285    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615    2.1772   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365    2.1490    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    0.6328   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309   -0.9676   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071    0.5008   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -1.5887   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -1.2080   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -1.9501    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    1.1044    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    0.0594    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -1.1342    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    1.2211    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.7837    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    0.6451    3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.0309   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.2777   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -1.8839   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -1.8220   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.1916   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.9039    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.5984   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.5941   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -1.9481   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.0149   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.7096   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    0.1092   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.3949   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.2949   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -0.4006   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    1.0015   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165    1.3520   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    2.9249   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    2.8154    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356    2.7672    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9456    1.1905    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165   -0.2669   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -1.1369    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    0.4456    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    1.1620    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.5060    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -2.3342    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -2.3559   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.1450    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.5496    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    1.2617    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.3424    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.3347    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.5864   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.2235    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  6
 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
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  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      -1.100  -5.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.434  -6.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.434  -7.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.100  -8.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.234  -7.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.234  -6.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.567  -5.555   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.567  -8.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.901  -7.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.901  -6.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.901  -3.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.567  -4.015   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.699  -3.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.235  -4.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.235  -5.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.699  -6.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.604  -4.785   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.767  -8.635   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.100 -10.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.434  -9.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.234  -4.785   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.234  -9.405   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.901  -4.785   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       4.235  -2.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.235  -7.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.699  -1.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.033  -1.229   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.367  -1.999   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.700  -1.229   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.034  -1.999   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.368  -1.229   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.034  -3.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.366  -1.229   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   19   20                                             
CONECT    5    4    6    8   22                                             
CONECT    6    1    7    5   21                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   15   23                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   26                                                  
CONECT   14   11   13   15   24                                             
CONECT   15   10   16   14   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    6                                                            
CONECT   22    5                                                            
CONECT   23   10                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   13   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035128
HETATM    1  C1  UNL     1       7.373   1.543   0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.550   0.271  -0.527  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.925   0.102  -1.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.742  -0.704  -0.647  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.368  -0.937  -0.171  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.748   0.041   0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.323  -0.247   1.173  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.094   0.946   2.182  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.242  -0.034   0.175  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.345  -0.817  -1.110  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.906  -0.828  -1.663  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.059  -0.199  -0.616  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.012   1.271  -0.854  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.295  -0.863  -0.497  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.027  -0.738  -1.771  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.486  -0.460  -1.705  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.866   0.398  -0.523  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.246   0.917  -0.539  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.862   0.647  -1.922  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.271   2.453  -0.432  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.187   0.390   0.477  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.995  -0.616  -0.110  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.590  -0.043   1.770  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.110   0.132   1.889  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.465  -0.395   0.676  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.756  -1.879   0.551  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.956  -0.327   0.700  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.279   0.161   1.700  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.240   0.231   1.745  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.879  -0.511   0.642  1.00  0.00           C  
HETATM   31  C30 UNL     1       0.847  -2.014   0.864  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.994   1.529   1.175  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.661   2.177  -0.459  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.337   2.149   0.184  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.957   0.633  -2.147  1.00  0.00           H  
HETATM   36  H5  UNL     1       9.131  -0.968  -1.384  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.707   0.501  -0.535  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.173  -1.589  -1.251  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.745  -1.208  -1.071  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.459  -1.950   0.397  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.812   1.104   0.359  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.394   0.059   1.678  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.285  -1.134   1.779  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.143   1.221   2.528  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.780   1.784   1.557  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.487   0.645   3.018  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.107   1.031  -0.110  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.962  -0.278  -1.873  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.584  -1.884  -0.981  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.569  -1.822  -1.949  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.839  -0.192  -2.592  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.150   1.904   0.036  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.816   1.598  -1.573  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.937   1.594  -1.331  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.070  -1.948  -0.271  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.558   0.015  -2.446  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.911  -1.710  -2.341  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.802   0.109  -2.628  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.090  -1.395  -1.742  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.177   1.295  -0.583  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.808  -0.401  -2.207  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.929   1.002  -1.816  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.416   1.352  -2.664  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.145   2.925  -1.422  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.446   2.815   0.205  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.236   2.767   0.013  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.946   1.191   0.737  1.00  0.00           H  
HETATM   68  H37 UNL     1      -7.816  -0.267  -0.488  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.823  -1.137   1.916  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.062   0.446   2.669  1.00  0.00           H  
HETATM   71  H40 UNL     1      -3.816   1.162   2.169  1.00  0.00           H  
HETATM   72  H41 UNL     1      -3.783  -0.506   2.763  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.375  -2.334   1.512  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.104  -2.356  -0.239  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.800  -2.145   0.473  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.787   0.550   2.569  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.551   1.262   1.917  1.00  0.00           H  
HETATM   78  H47 UNL     1       0.464  -0.342   2.698  1.00  0.00           H  
HETATM   79  H48 UNL     1       1.691  -2.335   1.483  1.00  0.00           H  
HETATM   80  H49 UNL     1       0.852  -2.586  -0.081  1.00  0.00           H  
HETATM   81  H50 UNL     1      -0.073  -2.224   1.481  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   30   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   30
CONECT   13   52   53   54
CONECT   14   15   27   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   25   60
CONECT   18   19   20   21
CONECT   19   61   62   63
CONECT   20   64   65   66
CONECT   21   22   23   67
CONECT   22   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   26   27
CONECT   26   73   74   75
CONECT   27   28   28
CONECT   28   29   76
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   79   80   81
END

HMDB0035128
     RDKit          3D
Parkeol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.3728    1.5432    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    0.2708   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9252    0.1021   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -0.7042   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -0.9368   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    0.0413    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -0.2471    1.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0941    0.9456    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -0.0339    0.1750 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3451   -0.8172   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.8285   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.1993   -0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0117    1.2705   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.8629   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0271   -0.7380   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -0.4598   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.3979   -0.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2465    0.9168   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619    0.6467   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    2.4531   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869    0.3895    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951   -0.6156   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.0430    1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.1322    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -0.3946    0.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7558   -1.8785    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.3270    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.1609    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.2307    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.5108    0.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8473   -2.0144    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    1.5285    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615    2.1772   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365    2.1490    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    0.6328   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309   -0.9676   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071    0.5008   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -1.5887   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -1.2080   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -1.9501    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    1.1044    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    0.0594    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -1.1342    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    1.2211    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.7837    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    0.6451    3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.0309   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.2777   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -1.8839   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -1.8220   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.1916   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.9039    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.5984   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.5941   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -1.9481   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.0149   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.7096   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    0.1092   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.3949   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.2949   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -0.4006   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    1.0015   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165    1.3520   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    2.9249   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    2.8154    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356    2.7672    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9456    1.1905    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165   -0.2669   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -1.1369    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    0.4456    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    1.1620    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.5060    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -2.3342    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -2.3559   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.1450    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.5496    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    1.2617    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.3424    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.3347    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.5864   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.2235    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  6
 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
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4,14alpha-Trimethyl-5alpha-cholesta-9(11),24-dien-3beta-ol	HMDB
5alpha-Lanosta-9(11),24-dien-3beta-ol	HMDB
Delta(9(11),24)-Lanostadien-3beta-ol	HMDB
Lanost-9(11)-en-3beta-ol	HMDB
4,4,14a-Trimethyl-5a-cholesta-9(11),24-dien-3b-ol	HMDB
4,4,14Α-trimethyl-5α-cholesta-9(11),24-dien-3β-ol	HMDB
5a-Lanosta-9(11),24-dien-3b-ol	HMDB
5Α-lanosta-9(11),24-dien-3β-ol	HMDB
delta(9(11),24)-Lanostadien-3b-ol	HMDB
Δ(9(11),24)-lanostadien-3β-ol	HMDB
Lanost-9(11)-en-3b-ol	HMDB
Lanost-9(11)-en-3β-ol	HMDB
Lanost-9(11)-en-3 beta-ol	HMDB
Lanost-9(11)-en-3-ol	HMDB

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

(2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

Traditional Name

(2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

CAS Registry Number

514-45-4

SMILES

[H][C@@]12CC[C@@]3([H])C(C)(C)C(O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26?,28-,29-,30+/m1/s1

InChI Key

MLVSYGCURCOSKP-LFXYTPDNSA-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
Cholesterol-skeleton
Cholestane-skeleton
14-alpha-methylsteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035128)

Source

Endogenous

Endogenous (HMDB: HMDB0035128)

Plant

Plant (HMDB: HMDB0035128)
Glycine Max (HMDB: HMDB0035128)

Animal

Animal (HMDB: HMDB0035128)

Exogenous

Food

Food (HMDB: HMDB0035128)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Oilseed crop

Shea tree (FooDB: FOOD00775)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035128)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035128)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035128)

Lipid metabolism pathway (HMDB: HMDB0035128)

Cellular process

Cell signaling (HMDB: HMDB0035128)

Biochemical process

Lipid transport (HMDB: HMDB0035128)

Role

Biological role

Energy source (HMDB: HMDB0035128)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035128)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	162 - 165 °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	0.00011 g/L	ALOGPS
logP	7.96	ALOGPS
logP	7.75	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	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	4	ChemAxon
Refractivity	134.81 m³·mol⁻¹	ChemAxon
Polarizability	55.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	205.606	31661259
DarkChem	[M-H]-	198.175	31661259
DeepCCS	[M-2H]-	245.095	30932474
DeepCCS	[M+Na]+	219.763	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.9	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	216.1	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	220.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.73 minutes	32390414
Predicted by Siyang on May 30, 2022	27.5802 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3922.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	830.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	330.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	315.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	706.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1153.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1196.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2151.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	775.4 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	2130.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	861.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	620.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	318.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	761.3 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Parkeol	[H][C@@]12CC[C@@]3([H])C(C)(C)C(O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC=C(C)C	2950.5	Standard polar	33892256
Parkeol	[H][C@@]12CC[C@@]3([H])C(C)(C)C(O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC=C(C)C	3312.3	Standard non polar	33892256
Parkeol	[H][C@@]12CC[C@@]3([H])C(C)(C)C(O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC=C(C)C	3367.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Parkeol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(O[Si](C)(C)C)CC[C@]4(C)C3=CC[C@]12C	3399.9	Semi standard non polar	33892256
Parkeol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=CC[C@]12C	3628.2	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 - Parkeol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-1019400000-4684ce900e2bdc746072	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parkeol GC-MS (1 TMS) - 70eV, Positive	splash10-00lr-3001900000-8451a437af3bdb2462bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parkeol 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 - Parkeol 10V, Positive-QTOF	splash10-0a6r-0002900000-2cfcf7ce4b5b21140eae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 20V, Positive-QTOF	splash10-0pdi-3149500000-61a41ba954dca6136093	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 40V, Positive-QTOF	splash10-0uxr-4249100000-2bb374a801f5e66d3c9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 10V, Negative-QTOF	splash10-004i-0000900000-120a00ee008954da444d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 20V, Negative-QTOF	splash10-004i-0000900000-017947c10e39f58df695	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 40V, Negative-QTOF	splash10-0a4l-1009400000-afc7034885289079e0af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 20V, Negative-QTOF	splash10-004i-0000900000-e46a7ceb14ec0697db5a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 40V, Negative-QTOF	splash10-004i-1001900000-67a4126d96742d377bfc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 10V, Positive-QTOF	splash10-0a6u-9101200000-a16a2818c31140982176	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 20V, Positive-QTOF	splash10-0aou-9102000000-1dfa95bffb6fb59ced74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parkeol 40V, Positive-QTOF	splash10-0aou-9501000000-2cb83003c3cd64db470c	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Parkeol

METLIN ID

Not Available

PubChem Compound

131751669

PDB ID

Not Available

ChEBI ID

63460

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847841

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 Parkeol (HMDB0035128)

MOL for HMDB0035128 (Parkeol)

3D MOL for HMDB0035128 (Parkeol)

3D SDF for HMDB0035128 (Parkeol)

3D-SDF for HMDB0035128 (Parkeol)

PDB for HMDB0035128 (Parkeol)

3D PDB for HMDB0035128 (Parkeol)

SMILES for HMDB0035128 (Parkeol)

INCHI for HMDB0035128 (Parkeol)

Structure for HMDB0035128 (Parkeol)

3D Structure for HMDB0035128 (Parkeol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra