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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:46:50 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041130

Secondary Accession Numbers

HMDB41130

Metabolite Identification

Common Name

24-Epibrassinolide

Description

24-Epibrassinolide belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. Based on a literature review a significant number of articles have been published on 24-Epibrassinolide.

Structure

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


  Mrv0541 05061312242D          

 34 37  0  0  0  0            999 V2000
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M  END

HMDB0041130
     RDKit          3D
24-Epibrassinolide
 82 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312242D          

 34 37  0  0  0  0            999 V2000
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 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  2  0  0  0  0
 34 13  1  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041130

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3

> <INCHI_KEY>
IXVMHGVQKLDRKH-UHFFFAOYSA-N

> <FORMULA>
C28H48O6

> <MOLECULAR_WEIGHT>
480.6771

> <EXACT_MASS>
480.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.0003156997339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.1300668850000006

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049639857649005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45360092847758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
130.40659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041130
     RDKit          3D
24-Epibrassinolide
 82 85  0  0  0  0  0  0  0  0999 V2000
    7.6585    0.9012    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    0.6887    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -0.4966   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    0.3678    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    1.5829    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.2017   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -0.8833   -1.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.3917   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.7634   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.5927   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.7551   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    0.0273    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.9344    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -1.1119    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -1.4847    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.4314    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -2.7523    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -2.8478    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -1.9281   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -2.4003   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.4264   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946    0.1415   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    1.5872   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    2.4222   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    1.7046    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0126    0.9576    1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    1.3613    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -0.0124    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.9609    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.2060    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.9198   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.4648   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.5459   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.4180   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    1.9889    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530    0.4266    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.4267    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    1.5870   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242   -1.4181   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -0.4952   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -0.4951    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.5040    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.3286    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    2.1083    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    2.3258    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.0375   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -0.8284   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.2603   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -1.7344   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.0303    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    2.1996   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    2.5702   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    1.4728   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.8724    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.4573    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9097    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.1048    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.9065    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -2.5458    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -1.3543   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -3.1476    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -3.4874   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.1274   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -0.4933   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    0.1190   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    1.8277   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    3.3302   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144    2.7760    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8414    0.8190    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190    2.1928    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    1.3655    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -1.5170    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -0.3961    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -1.6054    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.1917    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.6601    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    1.4588   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.3948   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    0.1951   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -0.9609   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -2.2721   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.9824   -2.0730 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 16  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  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      -0.117 -10.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.217 -13.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.550  -9.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.551 -13.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.148 -12.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.487 -13.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.046  -9.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.552  -8.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.274 -13.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.768 -12.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.414 -12.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.769 -14.194   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.677  -9.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.217 -11.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.550 -10.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.551 -11.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.829 -10.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.885 -10.846   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.322 -10.328   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.305 -12.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.068 -11.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.437 -14.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.115 -14.944   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.884 -11.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.218 -10.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.275 -10.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.292 -11.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.747 -12.654   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.782 -14.904   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.138 -16.484   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.884 -13.156   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.218  -9.306   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.740  -9.862   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.211  -9.225   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   27                                                       
CONECT   11   21   22                                                       
CONECT   12   23   28                                                       
CONECT   13   17   34                                                       
CONECT   14    1    2   15                                                  
CONECT   15    3   14   24                                                  
CONECT   16    4   18   25                                                  
CONECT   17   13   19   20                                                  
CONECT   18    7   16   27                                                  
CONECT   19    8   17   27                                                  
CONECT   20    9   17   28                                                  
CONECT   21   11   26   28                                                  
CONECT   22   11   23   29                                                  
CONECT   23   12   22   30                                                  
CONECT   24   15   25   31                                                  
CONECT   25   16   24   32                                                  
CONECT   26   21   33   34                                                  
CONECT   27    5   10   18   19                                             
CONECT   28    6   12   20   21                                             
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   13   26                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0041130
HETATM    1  C1  UNL     1       7.658   0.901   1.598  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.957   0.689   0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.608  -0.497  -0.381  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.474   0.368   0.541  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.957   1.583   1.341  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.732   0.202  -0.754  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.490  -0.883  -1.424  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.339  -0.392  -0.669  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.092  -0.763  -2.026  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.294   0.593  -0.236  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.202   1.755  -1.204  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.991   0.027   0.170  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.235  -0.934   1.352  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.264  -1.112   1.701  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.753  -1.485   0.360  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.214  -1.431   0.118  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.810  -2.752   0.467  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.181  -2.848   0.112  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.857  -1.928  -0.683  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.724  -2.400  -1.496  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.708  -0.426  -0.720  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.995   0.142  -1.182  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.200   1.587  -0.804  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.350   2.422  -1.494  1.00  0.00           O  
HETATM   25  C20 UNL     1      -6.068   1.705   0.675  1.00  0.00           C  
HETATM   26  O6  UNL     1      -7.013   0.958   1.335  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.647   1.361   1.063  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.262  -0.012   0.647  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.938  -0.961   1.637  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.758  -0.206   0.697  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.037   0.920  -0.025  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.069   0.465  -1.071  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.029  -0.546  -0.638  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.213  -1.418  -1.814  1.00  0.00           C  
HETATM   35  H1  UNL     1       7.878   1.989   1.768  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.653   0.427   1.518  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.110   0.427   2.409  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.081   1.587  -0.348  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.124  -1.418  -0.025  1.00  0.00           H  
HETATM   40  H6  UNL     1       7.641  -0.495  -1.479  1.00  0.00           H  
HETATM   41  H7  UNL     1       8.688  -0.495   0.002  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.388  -0.504   1.184  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.313   1.329   2.163  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.858   2.108   1.793  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.531   2.326   0.669  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.859   1.038  -1.403  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.221  -0.828  -2.380  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.374  -1.260  -0.010  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.371  -1.734  -2.056  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.710   1.030   0.688  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.210   2.200  -1.297  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.554   2.570  -0.816  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.761   1.473  -2.178  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.454   0.872   0.752  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.777  -0.457   2.162  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.578  -1.910   1.028  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.541  -0.105   2.064  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.342  -1.906   2.438  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.419  -2.546   0.186  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.354  -1.354  -1.006  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.571  -3.148   1.460  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.304  -3.487  -0.238  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.916  -0.127  -1.462  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.837  -0.493  -0.883  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.991   0.119  -2.313  1.00  0.00           H  
HETATM   66  H32 UNL     1      -7.265   1.828  -1.077  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.392   3.330  -1.059  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.214   2.776   1.001  1.00  0.00           H  
HETATM   69  H35 UNL     1      -7.841   0.819   0.830  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.019   2.193   0.795  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.656   1.365   2.199  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.790  -1.517   1.144  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.474  -0.396   2.460  1.00  0.00           H  
HETATM   74  H40 UNL     1      -4.242  -1.605   2.166  1.00  0.00           H  
HETATM   75  H41 UNL     1      -2.542  -0.192   1.807  1.00  0.00           H  
HETATM   76  H42 UNL     1      -1.603   1.660   0.644  1.00  0.00           H  
HETATM   77  H43 UNL     1      -2.824   1.459  -0.641  1.00  0.00           H  
HETATM   78  H44 UNL     1      -0.476   1.395  -1.333  1.00  0.00           H  
HETATM   79  H45 UNL     1      -1.549   0.195  -2.034  1.00  0.00           H  
HETATM   80  H46 UNL     1       0.509  -0.961  -2.746  1.00  0.00           H  
HETATM   81  H47 UNL     1       0.903  -2.272  -1.633  1.00  0.00           H  
HETATM   82  H48 UNL     1      -0.749  -1.982  -2.073  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39   40   41
CONECT    4    5    6   42
CONECT    5   43   44   45
CONECT    6    7    8   46
CONECT    7   47
CONECT    8    9   10   48
CONECT    9   49
CONECT   10   11   12   50
CONECT   11   51   52   53
CONECT   12   13   33   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   33   59
CONECT   16   17   30   60
CONECT   17   18   61   62
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   28   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   70   71
CONECT   28   29   30
CONECT   29   72   73   74
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34
CONECT   34   80   81   82
END

HMDB0041130
     RDKit          3D
24-Epibrassinolide
 82 85  0  0  0  0  0  0  0  0999 V2000
    7.6585    0.9012    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    0.6887    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -0.4966   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    0.3678    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    1.5829    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.2017   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -0.8833   -1.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.3917   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.7634   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.5927   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.7551   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    0.0273    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.9344    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -1.1119    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -1.4847    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.4314    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -2.7523    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -2.8478    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -1.9281   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -2.4003   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.4264   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946    0.1415   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    1.5872   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    2.4222   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    1.7046    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0126    0.9576    1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    1.3613    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -0.0124    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.9609    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.2060    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.9198   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.4648   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.5459   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.4180   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    1.9889    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530    0.4266    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.4267    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    1.5870   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242   -1.4181   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -0.4952   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -0.4951    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.5040    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.3286    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    2.1083    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    2.3258    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.0375   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -0.8284   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.2603   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -1.7344   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.0303    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    2.1996   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    2.5702   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    1.4728   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.8724    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.4573    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9097    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.1048    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.9065    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -2.5458    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -1.3543   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -3.1476    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -3.4874   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.1274   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -0.4933   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    0.1190   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    1.8277   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    3.3302   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144    2.7760    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8414    0.8190    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190    2.1928    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    1.3655    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -1.5170    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -0.3961    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -1.6054    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.1917    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.6601    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    1.4588   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.3948   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    0.1951   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -0.9609   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -2.2721   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.9824   -2.0730 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 16  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-b-homo-7-oxa-5alpha-cholestan-6-one	MeSH
Brassinolide	MeSH
Brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer	MeSH
Brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer	MeSH
Epibrassinolide R	HMDB
24-Epibrassinolide	MeSH

Chemical Formula

C₂₈H₄₈O₆

Average Molecular Weight

480.6771

Monoisotopic Molecular Weight

480.345089268

IUPAC Name

15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

Traditional Name

15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

CAS Registry Number

78821-43-9

SMILES

CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3

InChI Key

IXVMHGVQKLDRKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Brassinolides and derivatives

Alternative Parents

Substituents

Brassinolide-skeleton
Caprolactone
Oxepane
Cyclic alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a brassinosteroids (CPD-697 )

Ontology

Not Available

Urine (HMDB: HMDB0041130)

Cellular substructure

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0041130)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041130)

Source

Endogenous

Endogenous (HMDB: HMDB0041130)

Plant

Fabaceae (HMDB: HMDB0041130)

Animal

Animal (HMDB: HMDB0041130)

Exogenous

Food

Food (HMDB: HMDB0041130)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0041130)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041130)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041130)

Lipid metabolism pathway (HMDB: HMDB0041130)

Cellular process

Cell signaling (HMDB: HMDB0041130)

Biochemical process

Lipid transport (HMDB: HMDB0041130)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041130)

Molecular messenger

Signaling molecule (HMDB: HMDB0041130)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041130)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	256 - 258 °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	0.034 g/L	ALOGPS
logP	2.5	ALOGPS
logP	3.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.41 m³·mol⁻¹	ChemAxon
Polarizability	56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.495	31661259
DarkChem	[M-H]-	202.726	31661259
DeepCCS	[M-2H]-	243.754	30932474
DeepCCS	[M+Na]+	218.907	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	216.2	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Epibrassinolide	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3202.1	Standard polar	33892256
24-Epibrassinolide	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3260.0	Standard non polar	33892256
24-Epibrassinolide	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3975.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Epibrassinolide,1TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3999.7	Semi standard non polar	33892256
24-Epibrassinolide,1TMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3994.1	Semi standard non polar	33892256
24-Epibrassinolide,1TMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	4024.9	Semi standard non polar	33892256
24-Epibrassinolide,1TMS,isomer #4	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4030.0	Semi standard non polar	33892256
24-Epibrassinolide,2TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3927.1	Semi standard non polar	33892256
24-Epibrassinolide,2TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3920.2	Semi standard non polar	33892256
24-Epibrassinolide,2TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3900.7	Semi standard non polar	33892256
24-Epibrassinolide,2TMS,isomer #4	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3901.4	Semi standard non polar	33892256
24-Epibrassinolide,2TMS,isomer #5	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3887.4	Semi standard non polar	33892256
24-Epibrassinolide,2TMS,isomer #6	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4042.5	Semi standard non polar	33892256
24-Epibrassinolide,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3763.7	Semi standard non polar	33892256
24-Epibrassinolide,3TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3750.1	Semi standard non polar	33892256
24-Epibrassinolide,3TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3816.1	Semi standard non polar	33892256
24-Epibrassinolide,3TMS,isomer #4	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3809.5	Semi standard non polar	33892256
24-Epibrassinolide,4TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3664.9	Semi standard non polar	33892256
24-Epibrassinolide,1TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4219.2	Semi standard non polar	33892256
24-Epibrassinolide,1TBDMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4212.9	Semi standard non polar	33892256
24-Epibrassinolide,1TBDMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4244.0	Semi standard non polar	33892256
24-Epibrassinolide,1TBDMS,isomer #4	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4253.1	Semi standard non polar	33892256
24-Epibrassinolide,2TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4373.7	Semi standard non polar	33892256
24-Epibrassinolide,2TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4357.9	Semi standard non polar	33892256
24-Epibrassinolide,2TBDMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4342.4	Semi standard non polar	33892256
24-Epibrassinolide,2TBDMS,isomer #4	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4348.7	Semi standard non polar	33892256
24-Epibrassinolide,2TBDMS,isomer #5	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4334.3	Semi standard non polar	33892256
24-Epibrassinolide,2TBDMS,isomer #6	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4487.7	Semi standard non polar	33892256
24-Epibrassinolide,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4456.6	Semi standard non polar	33892256
24-Epibrassinolide,3TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4444.9	Semi standard non polar	33892256
24-Epibrassinolide,3TBDMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4485.2	Semi standard non polar	33892256
24-Epibrassinolide,3TBDMS,isomer #4	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4478.5	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 - 24-Epibrassinolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-4226900000-96340cab4c372a1aedf6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Epibrassinolide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-3111209000-19e3d547be0a70e9894d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Epibrassinolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Epibrassinolide 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 - 24-Epibrassinolide 10V, Positive-QTOF	splash10-01q9-0001900000-6023cd06ce8bedbdc283	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 20V, Positive-QTOF	splash10-0irs-7209600000-1379db94384f19d95b25	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 40V, Positive-QTOF	splash10-0f89-9506200000-b8b41a0eea42f1c5ad04	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 10V, Negative-QTOF	splash10-004i-0001900000-0e0aa141af24536381b9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 20V, Negative-QTOF	splash10-0200-4204900000-45aaa65683d230427565	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 40V, Negative-QTOF	splash10-00fs-9405300000-6ab271360f13464e836a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 10V, Negative-QTOF	splash10-004i-0000900000-3ea1694bfb516148f38a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 20V, Negative-QTOF	splash10-01t9-1202900000-a31c341a3202d435d5db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 40V, Negative-QTOF	splash10-0ara-2007900000-794ce800cc478c075bd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 10V, Positive-QTOF	splash10-001j-0009600000-328c8d24e38d88c96259	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 20V, Positive-QTOF	splash10-00gj-2509200000-93b64b3c56e57b783767	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Epibrassinolide 40V, Positive-QTOF	splash10-0ac9-9635000000-b2f0d5cadac4d0a8b7fd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB021012

KNApSAcK ID

C00000180

Chemspider ID

3126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

24-Epibrassinolide

METLIN ID

Not Available

PubChem Compound

3239

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 24-Epibrassinolide (HMDB0041130)

MOL for HMDB0041130 (24-Epibrassinolide)

3D MOL for HMDB0041130 (24-Epibrassinolide)

3D SDF for HMDB0041130 (24-Epibrassinolide)

3D-SDF for HMDB0041130 (24-Epibrassinolide)

PDB for HMDB0041130 (24-Epibrassinolide)

3D PDB for HMDB0041130 (24-Epibrassinolide)

SMILES for HMDB0041130 (24-Epibrassinolide)

INCHI for HMDB0041130 (24-Epibrassinolide)

Structure for HMDB0041130 (24-Epibrassinolide)

3D Structure for HMDB0041130 (24-Epibrassinolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra