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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:25:58 UTC

Update Date

2021-09-23 19:25:58 UTC

HMDB ID

HMDB0302652

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Simiarenol

Description

Simiarenol belongs to steroids and steroid derivatives class of compounds. Those are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Simiarenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Simiarenol can be found in soy bean, which makes simiarenol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221422D          

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M  END

HMDB0302652
     RDKit          3D
Simiarenol
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M  END


  Mrv0541 02241221422D          

 31 35  0  0  0  0            999 V2000
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 23 27  1  0  0  0  0
 15 28  1  0  0  0  0
 12 29  1  0  0  0  0
 11 30  1  0  0  0  0
  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302652

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2C1(C)CCC1(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC21C

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

> <INCHI_KEY>
XVXPXUMUGATHPD-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.24310451524122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,10,13,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-19-en-17-ol

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.408471039623986

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8705347672684683

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.9808

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-2,5,10,13,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-19-en-17-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302652
     RDKit          3D
Simiarenol
 81 85  0  0  0  0  0  0  0  0999 V2000
    6.2102    0.2281   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.5444   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.6527   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.0078   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    1.3620   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.5380   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    1.1514    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    0.1013    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.4584    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.2528    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4673    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.5012    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -1.1123    2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.5272    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.9538    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.8291   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.7620   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.3877    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    0.6316    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    0.6785   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237   -0.5113   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -0.3393   -2.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -0.7050   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -1.9323   -2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.4791   -2.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    0.3444    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -0.0748    2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    1.7303    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    1.9027    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    0.8850    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.3935    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    1.3246   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.0190   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291    0.0153   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -1.6267   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.3263   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    0.3640   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.9173   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.6562   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    1.4052   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    2.1589   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    2.6083   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.8609   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    2.0677    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.3093    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -0.4543    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    0.7786    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -2.0296    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.4496    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -2.5115    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.4421   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.4048    3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -1.8135    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -1.8181    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.1589   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.5143   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.4209    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -2.6962   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    1.3236   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    1.6002    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.2352    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    0.6609    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922    1.6478   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614   -1.4077   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3008   -0.6456   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.7579   -3.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -2.8497   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.0596   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    1.4343   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.4948   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.2999   -3.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    0.0492    3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.6963    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.0466    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    2.0324    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    2.4516    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    1.8783   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    2.8956    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    0.7889    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.3951    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.6213    3.3800 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
  8  9  1  0
  8 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  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8  4  1  0
 30 12  1  0
 30  7  1  0
 26 14  1  0
 23 17  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
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 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  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 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      12.187   4.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.942   2.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.533   3.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.544  -0.552   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.709   2.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.554   3.655   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.243  -0.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.747   3.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9   31                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   30                                             
CONECT   12   11    7   13   29                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   28                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   15                                                            
CONECT   29   12                                                            
CONECT   30   11                                                            
CONECT   31    8                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0302652
HETATM    1  C1  UNL     1       6.210   0.228  -0.971  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.976  -0.544  -1.282  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.933  -0.653  -2.823  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.682  -0.008  -0.873  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.348   1.362  -1.426  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.966   1.538  -0.820  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.241   1.151   0.618  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.302   0.101   0.560  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.496   0.458   1.405  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.839  -1.253   1.009  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.386  -1.467   0.639  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.467  -0.501   1.413  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.372  -1.112   2.800  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.840  -0.527   0.680  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.350  -1.954   0.410  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.364  -1.829  -0.670  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.089  -0.762  -0.780  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.003   0.388   0.102  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.377   0.632   0.700  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.424   0.679  -0.357  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.424  -0.511  -1.276  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.430  -0.339  -2.217  1.00  0.00           O  
HETATM   23  C22 UNL     1      -4.066  -0.705  -1.897  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.034  -1.932  -2.763  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.749   0.479  -2.820  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.932   0.344   1.167  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.590  -0.075   2.449  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.361   1.730   1.413  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.002   1.903   0.863  1.00  0.00           C  
HETATM   30  C29 UNL     1       1.018   0.885   1.410  1.00  0.00           C  
HETATM   31  C30 UNL     1       1.284   1.393   2.838  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.086   1.325  -1.069  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.716  -0.019  -0.023  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.029   0.015  -1.746  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.133  -1.627  -0.977  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.720  -1.326  -3.175  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.168   0.364  -3.202  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.915  -0.917  -3.157  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.826  -0.656  -1.328  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.352   1.405  -2.515  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.983   2.159  -0.946  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.712   2.608  -0.929  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.306   0.861  -1.360  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.742   2.068   1.048  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.042   1.309   1.017  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.118  -0.454   1.620  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.176   0.779   2.443  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.405  -2.030   0.445  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.000  -1.450   2.066  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.190  -2.512   1.037  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.186  -1.442  -0.426  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.393  -0.405   3.621  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.515  -1.813   2.821  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.233  -1.818   3.011  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.603  -0.159  -0.366  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.505  -2.514  -0.041  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.751  -2.421   1.319  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.466  -2.696  -1.372  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.786   1.324  -0.520  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.447   1.600   1.232  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.601  -0.235   1.352  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.424   0.661   0.171  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.392   1.648  -0.877  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.661  -1.408  -0.689  1.00  0.00           H  
HETATM   65  H34 UNL     1      -7.301  -0.646  -1.832  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.751  -1.758  -3.591  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.328  -2.850  -2.260  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.045  -2.060  -3.221  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.049   1.434  -2.395  1.00  0.00           H  
HETATM   70  H39 UNL     1      -2.671   0.495  -3.073  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.337   0.300  -3.744  1.00  0.00           H  
HETATM   72  H41 UNL     1      -1.918   0.049   3.351  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.365   0.696   2.661  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.076  -1.047   2.425  1.00  0.00           H  
HETATM   75  H44 UNL     1      -1.396   2.032   2.457  1.00  0.00           H  
HETATM   76  H45 UNL     1      -2.016   2.452   0.864  1.00  0.00           H  
HETATM   77  H46 UNL     1      -0.050   1.878  -0.236  1.00  0.00           H  
HETATM   78  H47 UNL     1       0.386   2.896   1.170  1.00  0.00           H  
HETATM   79  H48 UNL     1       2.003   0.789   3.384  1.00  0.00           H  
HETATM   80  H49 UNL     1       1.785   2.395   2.674  1.00  0.00           H  
HETATM   81  H50 UNL     1       0.359   1.621   3.380  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    8   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   30   44
CONECT    8    9   10
CONECT    9   45   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   30
CONECT   13   52   53   54
CONECT   14   15   26   55
CONECT   15   16   56   57
CONECT   16   17   17   58
CONECT   17   18   23
CONECT   18   19   26   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   25
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   79   80   81
END

HMDB0302652
     RDKit          3D
Simiarenol
 81 85  0  0  0  0  0  0  0  0999 V2000
    6.2102    0.2281   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.5444   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.6527   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.0078   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    1.3620   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.5380   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    1.1514    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    0.1013    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.4584    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.2528    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4673    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.5012    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -1.1123    2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.5272    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.9538    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.8291   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.7620   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.3877    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    0.6316    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    0.6785   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237   -0.5113   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -0.3393   -2.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -0.7050   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -1.9323   -2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.4791   -2.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    0.3444    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -0.0748    2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    1.7303    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    1.9027    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    0.8850    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.3935    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    1.3246   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.0190   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291    0.0153   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -1.6267   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.3263   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    0.3640   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.9173   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.6562   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    1.4052   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    2.1589   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    2.6083   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.8609   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    2.0677    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.3093    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -0.4543    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    0.7786    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -2.0296    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.4496    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -2.5115    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.4421   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.4048    3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -1.8135    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -1.8181    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.1589   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.5143   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.4209    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -2.6962   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    1.3236   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    1.6002    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.2352    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    0.6609    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922    1.6478   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614   -1.4077   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3008   -0.6456   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.7579   -3.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -2.8497   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.0596   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    1.4343   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.4948   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.2999   -3.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    0.0492    3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.6963    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.0466    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    2.0324    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    2.4516    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    1.8783   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    2.8956    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    0.7889    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.3951    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.6213    3.3800 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
  8  9  1  0
  8 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  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8  4  1  0
 30 12  1  0
 30  7  1  0
 26 14  1  0
 23 17  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
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
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 11 50  1  0
 11 51  1  0
 13 52  1  0
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 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
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 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
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 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 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

Not Available

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

2,5,10,13,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-19-en-17-ol

Traditional Name

6-isopropyl-2,5,10,13,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-19-en-17-ol

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC2C1(C)CCC1(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC21C

InChI Identifier

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

InChI Key

XVXPXUMUGATHPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

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

Not Available

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.05	ALOGPS
logP	7.39	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.41	ChemAxon
pKa (Strongest Basic)	-0.87	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	1	ChemAxon
Refractivity	131.98 m³·mol⁻¹	ChemAxon
Polarizability	53.24 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	213.938	32859911
AllCCS	[M+H-H2O]+	212.092	32859911
AllCCS	[M+Na]+	216.121	32859911
AllCCS	[M+NH4]+	215.635	32859911
AllCCS	[M-H]-	210.349	32859911
AllCCS	[M+Na-2H]-	212.296	32859911
AllCCS	[M+HCOO]-	214.592	32859911
DeepCCS	[M-2H]-	251.644	30932474
DeepCCS	[M+Na]+	227.041	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 10V, Positive-QTOF	splash10-0a6r-0001900000-2987a50eba2c5aff39c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 20V, Positive-QTOF	splash10-0ar0-0349600000-8cc35deea83f8a03e472	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 40V, Positive-QTOF	splash10-1029-3589100000-035b3b2bb4b0c629a4a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 10V, Negative-QTOF	splash10-004i-0000900000-f9919929f86d5927ca07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 20V, Negative-QTOF	splash10-004i-0000900000-bdf4468f8ae23ea8e785	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 40V, Negative-QTOF	splash10-0a4l-2009500000-67d78b86074254307dcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 10V, Positive-QTOF	splash10-004i-0000900000-38b5d22af4b2f6e4b6bb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 20V, Positive-QTOF	splash10-056u-2359400000-43bae8d9194f880ac846	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 40V, Positive-QTOF	splash10-0ab9-9361000000-94c5a85f1de572e6cfed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simiarenol 40V, Negative-QTOF	splash10-004i-0000900000-508de052116abd96b667	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005617

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

623604

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Simiarenol (HMDB0302652)

MOL for HMDB0302652 (Simiarenol)

3D MOL for HMDB0302652 (Simiarenol)

3D SDF for HMDB0302652 (Simiarenol)

3D-SDF for HMDB0302652 (Simiarenol)

PDB for HMDB0302652 (Simiarenol)

3D PDB for HMDB0302652 (Simiarenol)

SMILES for HMDB0302652 (Simiarenol)

INCHI for HMDB0302652 (Simiarenol)

Structure for HMDB0302652 (Simiarenol)

3D Structure for HMDB0302652 (Simiarenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra