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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:47:15 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041135

Secondary Accession Numbers

HMDB41135

Metabolite Identification

Common Name

2-Deoxybrassinolide

Description

2-Deoxybrassinolide 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 2-Deoxybrassinolide.

Structure

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


  Mrv0541 02241211242D          

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M  END

HMDB0041135
     RDKit          3D
2-Deoxybrassinolide
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M  END


  Mrv0541 02241211242D          

 33 36  0  0  0  0            999 V2000
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 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041135

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3

> <INCHI_KEY>
LLFIMDUWAVPJEJ-UHFFFAOYSA-N

> <FORMULA>
C28H48O5

> <MOLECULAR_WEIGHT>
464.6777

> <EXACT_MASS>
464.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.88086765890961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.204970492

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.859298646706513

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.644245350899563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.698325938373002

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
129.04509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041135
     RDKit          3D
2-Deoxybrassinolide
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.8848   -1.1500    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208   -0.2090    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.0750    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.6520   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -2.0263    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.3582   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.4589    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -0.1259   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -0.1601   -2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7088   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    2.0759   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.4860   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -0.9530   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -0.9533   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    0.4319   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.4309   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    1.7080   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.4248   -1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    1.0966   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    1.1530   -0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    0.6793    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    0.1673    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054   -1.1162    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087   -0.9182   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125   -2.0225    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -1.4402   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.4313    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.1001    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.0483    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.8141    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.1468    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.1656   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.6432   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193   -1.8342   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -1.6647    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -0.5660    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    0.7927    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -0.3756    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695   -0.8037    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.9498    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.6977   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -2.0381    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -2.6123   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -2.5879    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    1.3297   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.4199    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.1865   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.8104   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.3144   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.6712   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    2.6297   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    1.8858   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.6325    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857   -1.6964   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.2518    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.1734   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.7518   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    0.9249   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.3682   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    2.1178   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    2.3872   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    1.5515    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257    0.1590    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    0.9500    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -1.6740    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -1.6184   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -2.9195    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -2.5018   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -0.9423   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -2.2681   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -1.6789    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -1.7090    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -0.2630    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -1.0404    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.7156    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.3137    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.1347    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    0.4335    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    3.1443   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    2.7992   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    3.2094    0.0539 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
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 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       0.921   2.152   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.164   1.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.684  -0.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.144  -0.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.891  -1.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.205  -2.738   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.855  -4.134   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.411   4.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.921   3.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.395  -1.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.867   0.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.835   1.575   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.328   1.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.644   2.758   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.722  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.591  -2.019   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.926  -1.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.266  -2.019   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.583  -4.339   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.266  -3.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.911  -4.368   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.591  -3.549   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.351  -4.496   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.677  -6.001   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.254   4.460   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.586   3.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.918   4.460   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.251   3.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.583   4.460   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.254   6.001   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.586   2.152   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.918   6.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.251   2.152   0.000  0.00  0.00           C+0
CONECT    1    2    9   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6   23                                                       
CONECT    8    9                                                            
CONECT    9    1    8   25                                                  
CONECT   10    5   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    1    4   12   14                                             
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   10   15   17   22                                             
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19   20                                                            
CONECT   20   18   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   16   21   23                                                  
CONECT   23    7   22   24                                                  
CONECT   24   23                                                            
CONECT   25    9   26   30                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   28                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0041135
HETATM    1  C1  UNL     1       7.885  -1.150   0.611  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.721  -0.209   0.731  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.271  -0.075   2.169  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.583  -0.652  -0.181  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.161  -2.026   0.232  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.452   0.358  -0.164  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.990   0.459   1.139  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.431  -0.126  -1.151  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.127  -0.160  -2.395  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.188   0.709  -1.276  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.624   2.076  -1.694  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.259   0.486  -0.228  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.794  -0.953  -0.229  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.325  -0.953  -1.289  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.879   0.432  -1.151  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.361   0.431  -0.944  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.008   1.708  -1.331  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.396   1.425  -1.569  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.333   1.097  -0.611  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.565   1.153  -0.951  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.034   0.679   0.795  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.303   0.167   1.386  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.805  -1.116   0.833  1.00  0.00           C  
HETATM   24  O5  UNL     1      -7.909  -0.918  -0.035  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.812  -2.022   0.224  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.528  -1.440  -0.234  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.038  -0.431   0.751  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.016  -1.100   2.133  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.634  -0.048   0.442  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.983   0.814   1.496  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.571   1.147   1.266  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.067   1.166  -0.150  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.042   2.643  -0.544  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.819  -1.834  -0.242  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.025  -1.665   1.588  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.839  -0.566   0.461  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.040   0.793   0.382  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.138  -0.376   2.829  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.469  -0.804   2.429  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.031   0.950   2.448  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.055  -0.698  -1.208  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.292  -2.038   0.911  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.933  -2.612  -0.705  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.981  -2.588   0.736  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.903   1.330  -0.417  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.913   1.420   1.429  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.283  -1.186  -0.906  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.672  -0.810  -3.014  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.714   0.314  -2.249  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.117   2.671  -0.918  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.899   2.630  -2.326  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.461   1.886  -2.446  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.742   0.632   0.787  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.486  -1.696  -0.587  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.376  -1.252   0.756  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.094  -1.173  -2.293  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.052  -1.752  -1.088  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.716   0.925  -2.158  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.765  -0.368  -1.635  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.562   2.118  -2.232  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.009   2.387  -0.455  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.701   1.551   1.367  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.226   0.159   2.513  1.00  0.00           H  
HETATM   64  H31 UNL     1      -7.094   0.950   1.185  1.00  0.00           H  
HETATM   65  H32 UNL     1      -7.269  -1.674   1.704  1.00  0.00           H  
HETATM   66  H33 UNL     1      -7.929  -1.618  -0.732  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.585  -2.920   0.874  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.289  -2.502  -0.684  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.695  -0.942  -1.228  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.811  -2.268  -0.410  1.00  0.00           H  
HETATM   71  H38 UNL     1      -4.913  -1.679   2.338  1.00  0.00           H  
HETATM   72  H39 UNL     1      -3.105  -1.709   2.175  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.009  -0.263   2.881  1.00  0.00           H  
HETATM   74  H41 UNL     1      -2.084  -1.040   0.522  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.636   1.716   1.575  1.00  0.00           H  
HETATM   76  H43 UNL     1      -2.095   0.314   2.488  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.371   2.135   1.789  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.060   0.433   1.840  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.885   3.144  -0.230  1.00  0.00           H  
HETATM   80  H47 UNL     1      -0.356   2.799  -1.582  1.00  0.00           H  
HETATM   81  H48 UNL     1      -0.827   3.209   0.054  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5    6   41
CONECT    5   42   43   44
CONECT    6    7    8   45
CONECT    7   46
CONECT    8    9   10   47
CONECT    9   48
CONECT   10   11   12   49
CONECT   11   50   51   52
CONECT   12   13   32   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   32   58
CONECT   16   17   29   59
CONECT   17   18   60   61
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   27   62
CONECT   22   23   63   64
CONECT   23   24   25   65
CONECT   24   66
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33
CONECT   33   79   80   81
END

HMDB0041135
     RDKit          3D
2-Deoxybrassinolide
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.8848   -1.1500    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208   -0.2090    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.0750    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.6520   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -2.0263    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.3582   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.4589    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -0.1259   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -0.1601   -2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7088   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    2.0759   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.4860   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -0.9530   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -0.9533   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    0.4319   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.4309   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    1.7080   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.4248   -1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    1.0966   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    1.1530   -0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    0.6793    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    0.1673    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054   -1.1162    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087   -0.9182   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125   -2.0225    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -1.4402   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.4313    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.1001    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.0483    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.8141    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.1468    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.1656   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.6432   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193   -1.8342   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -1.6647    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -0.5660    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    0.7927    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -0.3756    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695   -0.8037    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.9498    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.6977   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -2.0381    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -2.6123   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -2.5879    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    1.3297   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.4199    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.1865   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.8104   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.3144   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.6712   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    2.6297   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    1.8858   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.6325    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857   -1.6964   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.2518    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.1734   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.7518   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    0.9249   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.3682   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    2.1178   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    2.3872   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    1.5515    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257    0.1590    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    0.9500    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -1.6740    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -1.6184   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -2.9195    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -2.5018   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -0.9423   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -2.2681   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -1.6789    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -1.7090    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -0.2630    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -1.0404    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.7156    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.3137    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.1347    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    0.4335    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    3.1443   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    2.7992   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    3.2094    0.0539 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
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
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 12 53  1  0
 13 54  1  0
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 15 58  1  0
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 17 60  1  0
 17 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,22,23-Trihydroxy-24-methyl-b-homo-7-oxacholestan-6-one	HMDB

Chemical Formula

C₂₈H₄₈O₅

Average Molecular Weight

464.6777

Monoisotopic Molecular Weight

464.350174646

IUPAC Name

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

CAS Registry Number

144071-55-6

SMILES

CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3

InChI Key

LLFIMDUWAVPJEJ-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-12498 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041135)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0041135)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041135)

Source

Endogenous

Endogenous (HMDB: HMDB0041135)

Plant

Plant (HMDB: HMDB0041135)
Fabaceae (HMDB: HMDB0041135)

Animal

Animal (HMDB: HMDB0041135)

Exogenous

Food

Food (HMDB: HMDB0041135)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0041135)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041135)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041135)

Lipid metabolism pathway (HMDB: HMDB0041135)

Cellular process

Cell signaling (HMDB: HMDB0041135)

Biochemical process

Lipid transport (HMDB: HMDB0041135)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041135)

Molecular messenger

Signaling molecule (HMDB: HMDB0041135)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041135)

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
Water Solubility	0.016 g/L	ALOGPS
logP	3.44	ALOGPS
logP	4.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.05 m³·mol⁻¹	ChemAxon
Polarizability	53.88 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]+	207.513	31661259
DarkChem	[M-H]-	201.285	31661259
DeepCCS	[M-2H]-	241.474	30932474
DeepCCS	[M+Na]+	216.677	30932474
AllCCS	[M+H]+	214.4	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	211.3	32859911
AllCCS	[M+Na-2H]-	213.8	32859911
AllCCS	[M+HCOO]-	216.7	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.	7.68 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7068 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3259.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	347.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	738.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	737.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1182.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	632.7 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	1733.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	494.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	175.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.8 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	11.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Deoxybrassinolide	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C	3062.3	Standard polar	33892256
2-Deoxybrassinolide	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C	3276.9	Standard non polar	33892256
2-Deoxybrassinolide	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C	3853.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Deoxybrassinolide,1TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C	3808.9	Semi standard non polar	33892256
2-Deoxybrassinolide,1TMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C	3788.6	Semi standard non polar	33892256
2-Deoxybrassinolide,1TMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3888.4	Semi standard non polar	33892256
2-Deoxybrassinolide,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)CCC4(C)C3CCC12C	3715.9	Semi standard non polar	33892256
2-Deoxybrassinolide,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)CCC4(C)C3CCC12C	3785.0	Semi standard non polar	33892256
2-Deoxybrassinolide,2TMS,isomer #3	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3769.8	Semi standard non polar	33892256
2-Deoxybrassinolide,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)CCC4(C)C3CCC12C	3674.2	Semi standard non polar	33892256
2-Deoxybrassinolide,1TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C	4045.2	Semi standard non polar	33892256
2-Deoxybrassinolide,1TBDMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C	4028.7	Semi standard non polar	33892256
2-Deoxybrassinolide,1TBDMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4102.8	Semi standard non polar	33892256
2-Deoxybrassinolide,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)CCC4(C)C3CCC12C	4182.1	Semi standard non polar	33892256
2-Deoxybrassinolide,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)CCC4(C)C3CCC12C	4210.7	Semi standard non polar	33892256
2-Deoxybrassinolide,2TBDMS,isomer #3	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)CCC4(C)C3CCC12C	4199.3	Semi standard non polar	33892256
2-Deoxybrassinolide,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)CCC4(C)C3CCC12C	4299.7	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 - 2-Deoxybrassinolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-6338900000-17e1bda3b43847d09543	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Deoxybrassinolide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3212219000-27a93ae9f8f9bfd90c91	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Deoxybrassinolide 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 - 2-Deoxybrassinolide 10V, Positive-QTOF	splash10-00kb-0001900000-d5e3655f05e7bfb14c2e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 20V, Positive-QTOF	splash10-0feb-7209500000-8dd2902d7358cabd2e03	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 40V, Positive-QTOF	splash10-0uyj-9505200000-b513f247e670c7d49b57	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 10V, Negative-QTOF	splash10-03di-0001900000-da9d9196a2721e8c99c1	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 20V, Negative-QTOF	splash10-02na-5307900000-07c7bed32bd6724f10ea	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 40V, Negative-QTOF	splash10-074j-9404100000-16fecddaaff828ba64a4	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 10V, Negative-QTOF	splash10-03di-0000900000-5b7b5d9dd09b2c049e78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 20V, Negative-QTOF	splash10-03di-0102900000-9e1f8b3f4af282b275d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 40V, Negative-QTOF	splash10-02w9-2009500000-c1d901bd4a929c867c0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 10V, Positive-QTOF	splash10-014i-0019800000-7cd97ecaccaca3c7c30c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 20V, Positive-QTOF	splash10-014i-2419100000-c44f5daa433ee7d8a3ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxybrassinolide 40V, Positive-QTOF	splash10-05u6-9622000000-03d8c0b056e01876dad3	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021019

KNApSAcK ID

Not Available

Chemspider ID

35015112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14153905

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889861

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 2-Deoxybrassinolide (HMDB0041135)

MOL for HMDB0041135 (2-Deoxybrassinolide)

3D MOL for HMDB0041135 (2-Deoxybrassinolide)

3D SDF for HMDB0041135 (2-Deoxybrassinolide)

3D-SDF for HMDB0041135 (2-Deoxybrassinolide)

PDB for HMDB0041135 (2-Deoxybrassinolide)

3D PDB for HMDB0041135 (2-Deoxybrassinolide)

SMILES for HMDB0041135 (2-Deoxybrassinolide)

INCHI for HMDB0041135 (2-Deoxybrassinolide)

Structure for HMDB0041135 (2-Deoxybrassinolide)

3D Structure for HMDB0041135 (2-Deoxybrassinolide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra