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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:25:47 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034555

Secondary Accession Numbers

HMDB34555

Metabolite Identification

Common Name

(25S)-26-Hydroxy-24-methylenecycloartan-3-one

Description

(25S)-26-Hydroxy-24-methylenecycloartan-3-one belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a small amount of articles have been published on (25S)-26-Hydroxy-24-methylenecycloartan-3-one.

Structure

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


  Mrv0541 05061307542D          

 33 37  0  0  0  0            999 V2000
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 31 30  1  0  0  0  0
 32 18  1  0  0  0  0
 33 26  2  0  0  0  0
M  END

HMDB0034555
     RDKit          3D
(25S)-26-Hydroxy-24-methylenecycloartan-3-one
 83 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307542D          

 33 37  0  0  0  0            999 V2000
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 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 18  1  0  0  0  0
 33 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034555

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3

> <INCHI_KEY>
OKILVWSNJYSCMZ-UHFFFAOYSA-N

> <FORMULA>
C31H50O2

> <MOLECULAR_WEIGHT>
454.7275

> <EXACT_MASS>
454.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.31874646801357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.097417965000002

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.881773636465407

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61911088803897

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6532002367447771

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
136.53869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034555
     RDKit          3D
(25S)-26-Hydroxy-24-methylenecycloartan-3-one
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.0908    0.4473    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.5279    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.9746    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.0144    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    0.6461    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.8109    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -0.1070    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.2679   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -0.6150   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.6069   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -1.9418   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -0.1724   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -0.6902   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145    0.1698   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771    0.4856   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841    0.5528   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    0.6825   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752    1.8263    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384   -0.5665    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341   -0.4251    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -1.8882    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -1.7925   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -0.6291    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.0492    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.2385    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    1.0499    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.6955    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.4888    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    1.7747   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.2421   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -1.0209   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.1066   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884   -1.2329    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    0.6918    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    0.1479    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    1.9221    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    1.4231    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -0.9305    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.1095   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    1.6801    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.4113    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.8078    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.1033    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.1173    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -1.1145   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.6449   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.6768   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -0.0233   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -1.9128    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.5329   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.5431   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.9218   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -1.7497   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.4224   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -0.1734   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    1.1608   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    1.4976   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.4103   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129    1.1451   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274   -0.2827   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    2.0273    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    1.5653    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    2.6556    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -1.9060    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -2.7370    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -1.6893   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -2.7613   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.0938    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -0.7224    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.8649    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    1.3328    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    1.5587    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.1889    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    2.6111   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.6920   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    2.1839   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.0748   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -1.7408   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -1.6016   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -0.7470   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    0.7652   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   -0.3121   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -1.2495    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 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
  2 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
 25 23  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 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      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.682   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.017   0.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.168  -2.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.639  -1.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.086  -0.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.006  -3.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.350  -1.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.132  -2.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.374  -3.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.188  -3.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.560   1.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.681  -3.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.053   1.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.466   0.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.960   0.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.453   0.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.683  -1.855   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.682  -1.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.017  -1.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.349  -1.855   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.608  -1.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.405  -2.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.590   0.373   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.114  -1.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.942  -1.228   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.911  -2.373   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.423  -0.268   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.929  -0.588   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.684  -1.085   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.096   0.693   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   24                                                       
CONECT   11   10   25                                                       
CONECT   12   14   23                                                       
CONECT   13   15   26                                                       
CONECT   14   12   29                                                       
CONECT   15   13   30                                                       
CONECT   16   17   28                                                       
CONECT   17   16   31                                                       
CONECT   18   22   32                                                       
CONECT   19   30   31                                                       
CONECT   20    1    8   22                                                  
CONECT   21    2    9   23                                                  
CONECT   22    3   18   20                                                  
CONECT   23   12   21   28                                                  
CONECT   24   10   27   30                                                  
CONECT   25   11   29   31                                                  
CONECT   26   13   27   33                                                  
CONECT   27    4    5   24   26                                             
CONECT   28    6   16   23   29                                             
CONECT   29    7   14   25   28                                             
CONECT   30   15   19   24   31                                             
CONECT   31   17   19   25   30                                             
CONECT   32   18                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0034555
HETATM    1  C1  UNL     1       7.091   0.447   1.914  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.419   0.528   0.784  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.013   0.975   0.895  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.971   0.014   0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.604   0.646   0.679  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.510   0.811   2.174  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.486  -0.107   0.106  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.614  -0.268  -1.428  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.230  -0.615  -1.927  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.595  -0.607  -0.714  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.463  -1.942  -0.033  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.984  -0.172  -0.772  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.855  -0.690  -1.889  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.114   0.170  -1.796  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.477   0.486  -0.326  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.984   0.553  -0.133  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.706   0.682  -1.479  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.375   1.826   0.639  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.538  -0.567   0.631  1.00  0.00           C  
HETATM   20  O1  UNL     1      -7.634  -0.425   1.140  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.869  -1.888   0.845  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.656  -1.793  -0.129  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.942  -0.629   0.426  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.139  -1.049   1.487  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.549  -0.239   0.559  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.035   1.050   1.201  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.541   0.696   1.420  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.130   0.489   0.121  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.163   1.775  -0.662  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.056   0.242  -0.497  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.440  -1.021  -1.102  1.00  0.00           C  
HETATM   32  C31 UNL     1       8.549  -0.107  -0.387  1.00  0.00           C  
HETATM   33  O2  UNL     1       8.788  -1.233   0.359  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.642   0.692   2.867  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.112   0.148   1.931  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.996   1.922   0.232  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.798   1.423   1.897  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.002  -0.931   0.972  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.107  -0.109  -0.686  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.704   1.680   0.285  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.402   0.411   2.722  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.210   1.808   2.500  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.689   0.103   2.505  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.458  -1.117   0.512  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.337  -1.114  -1.565  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.926   0.645  -1.923  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.286  -1.677  -2.313  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.104  -0.023  -2.778  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.338  -1.913   1.046  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.376  -2.533  -0.344  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.387  -2.543  -0.473  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.951   0.922  -1.112  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.987  -1.750  -1.934  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.340  -0.422  -2.864  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.944  -0.173  -2.391  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.810   1.161  -2.254  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.094   1.498  -0.057  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.202   1.410  -2.136  1.00  0.00           H  
HETATM   59  H26 UNL     1      -7.713   1.145  -1.253  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.927  -0.283  -1.935  1.00  0.00           H  
HETATM   61  H28 UNL     1      -7.432   2.027   0.445  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.239   1.565   1.724  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.701   2.656   0.424  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.462  -1.906   1.860  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.502  -2.737   0.587  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.187  -1.689  -1.079  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.168  -2.761  -0.109  1.00  0.00           H  
HETATM   68  H35 UNL     1      -2.726  -2.094   1.597  1.00  0.00           H  
HETATM   69  H36 UNL     1      -3.445  -0.722   2.518  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.116   1.865   0.492  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.518   1.333   2.126  1.00  0.00           H  
HETATM   72  H39 UNL     1      -0.108   1.559   1.933  1.00  0.00           H  
HETATM   73  H40 UNL     1      -0.515  -0.189   2.101  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.387   2.611  -0.179  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.230   1.692  -1.698  1.00  0.00           H  
HETATM   76  H43 UNL     1       1.193   2.184  -0.818  1.00  0.00           H  
HETATM   77  H44 UNL     1       7.010   1.075  -1.231  1.00  0.00           H  
HETATM   78  H45 UNL     1       7.238  -1.741  -1.440  1.00  0.00           H  
HETATM   79  H46 UNL     1       5.850  -1.602  -0.376  1.00  0.00           H  
HETATM   80  H47 UNL     1       5.886  -0.747  -1.995  1.00  0.00           H  
HETATM   81  H48 UNL     1       9.123   0.765  -0.012  1.00  0.00           H  
HETATM   82  H49 UNL     1       8.889  -0.312  -1.425  1.00  0.00           H  
HETATM   83  H50 UNL     1       9.671  -1.249   0.765  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   30
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    7   40
CONECT    6   41   42   43
CONECT    7    8   28   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   12   28
CONECT   11   49   50   51
CONECT   12   13   25   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   23   57
CONECT   16   17   18   19
CONECT   17   58   59   60
CONECT   18   61   62   63
CONECT   19   20   20   21
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25
CONECT   24   25   68   69
CONECT   25   26
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29
CONECT   29   74   75   76
CONECT   30   31   32   77
CONECT   31   78   79   80
CONECT   32   33   81   82
CONECT   33   83
END

HMDB0034555
     RDKit          3D
(25S)-26-Hydroxy-24-methylenecycloartan-3-one
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.0908    0.4473    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.5279    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.9746    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.0144    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    0.6461    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.8109    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -0.1070    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.2679   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -0.6150   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.6069   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -1.9418   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -0.1724   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -0.6902   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145    0.1698   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771    0.4856   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841    0.5528   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    0.6825   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752    1.8263    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384   -0.5665    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341   -0.4251    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -1.8882    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -1.7925   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -0.6291    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.0492    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.2385    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    1.0499    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.6955    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.4888    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    1.7747   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.2421   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -1.0209   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.1066   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884   -1.2329    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    0.6918    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    0.1479    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    1.9221    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    1.4231    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -0.9305    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.1095   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    1.6801    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.4113    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.8078    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.1033    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.1173    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -1.1145   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.6449   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.6768   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -0.0233   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -1.9128    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.5329   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.5431   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.9218   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -1.7497   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.4224   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -0.1734   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    1.1608   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    1.4976   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.4103   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129    1.1451   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274   -0.2827   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    2.0273    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    1.5653    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    2.6556    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -1.9060    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -2.7370    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -1.6893   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -2.7613   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.0938    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -0.7224    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.8649    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    1.3328    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    1.5587    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.1889    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    2.6111   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.6920   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    2.1839   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.0748   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -1.7408   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -1.6016   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -0.7470   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    0.7652   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   -0.3121   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -1.2495    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 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
  2 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
 25 23  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(Hydroxy(oxido)amino)-2,1-benzisoxazole-3-carboxylic acid	HMDB

Chemical Formula

C₃₁H₅₀O₂

Average Molecular Weight

454.7275

Monoisotopic Molecular Weight

454.381080844

IUPAC Name

15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

CAS Registry Number

232266-06-7

SMILES

CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

InChI Identifier

InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3

InChI Key

OKILVWSNJYSCMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
26-hydroxysteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Oxosteroid
3-oxosteroid
Fatty alcohol
Fatty acyl
Cyclic ketone
Ketone
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034555)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034555)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034555)

Source

Endogenous

Endogenous (HMDB: HMDB0034555)

Plant

Plant (HMDB: HMDB0034555)

Animal

Animal (HMDB: HMDB0034555)

Exogenous

Food

Food (HMDB: HMDB0034555)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034555)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034555)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034555)

Lipid metabolism pathway (HMDB: HMDB0034555)

Cellular process

Cell signaling (HMDB: HMDB0034555)

Biochemical process

Lipid transport (HMDB: HMDB0034555)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034555)

Molecular messenger

Signaling molecule (HMDB: HMDB0034555)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034555)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 146 °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	0.00016 g/L	ALOGPS
logP	5.89	ALOGPS
logP	7.1	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	17.62	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.54 m³·mol⁻¹	ChemAxon
Polarizability	56.32 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]+	204.42	31661259
DarkChem	[M-H]-	203.868	31661259
DeepCCS	[M-2H]-	249.811	30932474
DeepCCS	[M+Na]+	225.039	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	212.2	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	217.5	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.	9.12 minutes	32390414
Predicted by Siyang on May 30, 2022	24.3637 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3218.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	620.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	294.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	230.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	790.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	982.8 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	1087.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1940.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	673.9 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	1923.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	740.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	657.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(25S)-26-Hydroxy-24-methylenecycloartan-3-one	CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	2465.0	Standard polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one	CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3568.5	Standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one	CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3736.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)CO[Si](C)(C)C	3745.4	Semi standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,1TMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)CO	3671.7	Semi standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,2TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)CO[Si](C)(C)C	3703.3	Semi standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,2TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)CO[Si](C)(C)C	3458.5	Standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)CO[Si](C)(C)C(C)(C)C	3975.7	Semi standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,1TBDMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)CO	3897.9	Semi standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)CO[Si](C)(C)C(C)(C)C	4150.9	Semi standard non polar	33892256
(25S)-26-Hydroxy-24-methylenecycloartan-3-one,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)CO[Si](C)(C)C(C)(C)C	3817.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-009l-2125900000-dcc2edba0607e5d0acae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-03di-3517490000-877dd65e4aaa09e8f8e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 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 - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 10V, Positive-QTOF	splash10-0a4r-0002900000-ad50f7350436f927e0b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 20V, Positive-QTOF	splash10-0a4s-5009500000-671805f477b10a9200e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 40V, Positive-QTOF	splash10-0gbj-7039200000-dcd2e76567bb34bfcd4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 10V, Negative-QTOF	splash10-0udi-0000900000-6ebccc0e5fe8b949a74e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 20V, Negative-QTOF	splash10-0uk9-0000900000-662e243bfc3703bd749d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 40V, Negative-QTOF	splash10-0abi-5003900000-f1a47d9e4292e9786e41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 10V, Positive-QTOF	splash10-0c0r-3916200000-605f0f0907361c943599	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 20V, Positive-QTOF	splash10-06si-9526200000-3bbd05d34e5672fdca4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 40V, Positive-QTOF	splash10-053r-9531100000-f9a2057304d07bd6e8b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 10V, Negative-QTOF	splash10-0f79-0000900000-7cbd4fc82c1e5d9ed440	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 20V, Negative-QTOF	splash10-0uki-0000900000-3230fa948644bec50878	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-26-Hydroxy-24-methylenecycloartan-3-one 40V, Negative-QTOF	splash10-0uxr-1102900000-87b009a48c85c8b13c47	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB013067

KNApSAcK ID

Not Available

Chemspider ID

74886406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78385389

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

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 (25S)-26-Hydroxy-24-methylenecycloartan-3-one (HMDB0034555)

MOL for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

3D MOL for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

3D SDF for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

3D-SDF for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

PDB for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

3D PDB for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

SMILES for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

INCHI for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

Structure for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

3D Structure for HMDB0034555 ((25S)-26-Hydroxy-24-methylenecycloartan-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra