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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:42 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030423

Secondary Accession Numbers

HMDB30423

Metabolite Identification

Common Name

28-Homobrassinolide

Description

28-Homobrassinolide 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. 28-Homobrassinolide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061305132D          

 35 38  0  0  0  0            999 V2000
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   -1.3416   -5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -4.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 14  1  0  0  0  0
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M  END

HMDB0030423
     RDKit          3D
28-Homobrassinolide
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061305132D          

 35 38  0  0  0  0            999 V2000
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    1.1334   -6.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714   -2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 29 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  1  0  0  0  0
 34 27  2  0  0  0  0
 35 14  1  0  0  0  0
 35 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030423

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3

> <INCHI_KEY>
HJIKODJJEORHMZ-UHFFFAOYSA-N

> <FORMULA>
C29H50O6

> <MOLECULAR_WEIGHT>
494.7037

> <EXACT_MASS>
494.360739332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.32011271087116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.574635550000001

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.047847193517324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.450846545970524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
135.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030423
     RDKit          3D
28-Homobrassinolide
 85 88  0  0  0  0  0  0  0  0999 V2000
    5.8099    2.1479    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    0.7525    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.4581    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.6800   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    2.0874   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -0.1796   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.9443    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.6858    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -1.5656   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.5552   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -1.6269   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -2.3804    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.4259   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.7515    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.2496    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    0.7831   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    0.8732   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    1.0070   -2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.3916   -2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    1.0266   -1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    0.7643   -2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828    0.9198   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    0.7272   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567    0.7757    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511    2.0863    1.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047    0.0979    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    0.7014    3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    0.2023    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -0.1203    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -1.5224    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.2343   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -1.5325   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.6939   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -0.5858   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -0.8239   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    2.3089    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    2.4651    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    2.8665    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    0.0058    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.4908    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    1.2429    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    0.3899   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    2.1961   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.7986   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937    2.3567    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -0.0431    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.2601   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -1.2137   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9731    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -2.3123    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -2.7441    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -2.3305   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.3858   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -1.7740    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -3.1983    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.8869    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.0240   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.5920    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    1.6541   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    2.3546    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.8253    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088    1.4534   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    1.8342   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.1404   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.8356   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    1.9045   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -0.1203   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    1.6325   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260    0.2418    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4049    2.6519    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -0.9798    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    0.3384    4.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -0.6102    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    1.1737    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -1.9572   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9514   -1.4963    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -2.1386    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -0.2625    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -2.4301   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5661   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.7326    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.6562   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.2969   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    0.1036   -3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.5913   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 13  1  0
 34 16  1  0
 31 17  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 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
  6 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  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      -2.504 -12.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.504 -10.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.194  -8.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.426 -11.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.481 -10.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.758  -8.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.964 -12.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.799  -7.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.944  -6.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.566  -9.141   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.102  -9.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.695  -6.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.196  -8.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.834  -5.067   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.964 -10.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.656 -10.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.194 -11.415   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.742  -6.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.426  -8.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.277  -7.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.886  -7.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.156  -6.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.485  -7.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.735  -8.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.116 -10.081   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.346 -11.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.571  -4.612   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.957  -8.586   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.406  -7.382   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.025  -7.313   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.525 -10.003   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.346  -8.747   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.116 -12.748   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.602  -3.468   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.093  -4.180   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   17                                                       
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   21                                                       
CONECT   11   10   28                                                       
CONECT   12   22   23                                                       
CONECT   13   24   29                                                       
CONECT   14   18   35                                                       
CONECT   15    2    3   17                                                  
CONECT   16    4   19   25                                                  
CONECT   17    7   15   26                                                  
CONECT   18   14   20   21                                                  
CONECT   19    8   16   28                                                  
CONECT   20    9   18   28                                                  
CONECT   21   10   18   29                                                  
CONECT   22   12   27   29                                                  
CONECT   23   12   24   30                                                  
CONECT   24   13   23   31                                                  
CONECT   25   16   26   32                                                  
CONECT   26   17   25   33                                                  
CONECT   27   22   34   35                                                  
CONECT   28    5   11   19   20                                             
CONECT   29    6   13   21   22                                             
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   14   27                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0030423
HETATM    1  C1  UNL     1       5.810   2.148   2.348  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.378   0.753   2.083  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.763   0.458   0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.631   0.680  -0.428  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.117   2.087  -0.636  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.912  -0.180  -0.370  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.194  -0.944   0.877  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.407  -1.686   1.192  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.505  -1.566  -0.238  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.148  -1.555  -1.483  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.009  -1.627  -0.322  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.544  -2.380   0.912  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.248  -0.426  -0.659  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.279   0.751   0.237  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.162   1.250   0.362  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.725   0.783  -0.958  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.222   0.873  -1.040  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.621   1.007  -2.453  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.947   1.392  -2.700  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.043   1.027  -1.957  1.00  0.00           C  
HETATM   21  O4  UNL     1      -6.101   0.764  -2.596  1.00  0.00           O  
HETATM   22  C18 UNL     1      -5.083   0.920  -0.504  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.536   0.727  -0.095  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.757   0.776   1.361  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.951   2.086   1.796  1.00  0.00           O  
HETATM   26  C21 UNL     1      -5.705   0.098   2.190  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.715   0.701   3.448  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.330   0.202   1.649  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.252  -0.120   0.137  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.878  -1.522   0.062  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.831  -0.234  -0.268  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.444  -1.532  -0.947  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.932  -1.694  -0.635  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.142  -0.586  -1.199  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.089  -0.824  -2.719  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.912   2.309   2.354  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.469   2.465   3.410  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.266   2.866   1.719  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.183   0.006   2.324  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.583   0.491   2.859  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.944   1.243   0.665  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.173   0.390  -1.406  1.00  0.00           H  
HETATM   43  H8  UNL     1       6.536   2.196  -1.693  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.276   2.799  -0.557  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.894   2.357   0.086  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.384  -0.043   0.618  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.598   0.260  -1.129  1.00  0.00           H  
HETATM   48  H13 UNL     1       6.740  -1.214  -0.658  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.615  -0.973   1.804  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.226  -2.312   1.910  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.707  -2.744   0.007  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.933  -2.331  -2.037  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.837  -2.386  -1.170  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.068  -1.774   1.674  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.874  -3.198   0.615  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.402  -2.887   1.422  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.833  -0.024  -1.605  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.723   0.592   1.234  1.00  0.00           H  
HETATM   59  H24 UNL     1       1.814   1.654  -0.188  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.219   2.355   0.433  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.618   0.825   1.249  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.309   1.453  -1.739  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.498   1.834  -0.529  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.416   0.140  -3.102  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.985   1.836  -2.891  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.794   1.905  -0.023  1.00  0.00           H  
HETATM   67  H32 UNL     1      -7.019  -0.120  -0.634  1.00  0.00           H  
HETATM   68  H33 UNL     1      -7.059   1.632  -0.534  1.00  0.00           H  
HETATM   69  H34 UNL     1      -7.726   0.242   1.586  1.00  0.00           H  
HETATM   70  H35 UNL     1      -7.405   2.652   1.122  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.963  -0.980   2.375  1.00  0.00           H  
HETATM   72  H37 UNL     1      -6.431   0.338   4.031  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.709  -0.610   2.129  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.845   1.174   1.796  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.832  -1.957  -0.930  1.00  0.00           H  
HETATM   76  H41 UNL     1      -5.951  -1.496   0.402  1.00  0.00           H  
HETATM   77  H42 UNL     1      -4.383  -2.139   0.869  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.238  -0.263   0.703  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.902  -2.430  -0.485  1.00  0.00           H  
HETATM   80  H45 UNL     1      -2.644  -1.566  -2.011  1.00  0.00           H  
HETATM   81  H46 UNL     1      -0.951  -1.733   0.489  1.00  0.00           H  
HETATM   82  H47 UNL     1      -0.667  -2.656  -1.107  1.00  0.00           H  
HETATM   83  H48 UNL     1       0.929  -1.297  -2.895  1.00  0.00           H  
HETATM   84  H49 UNL     1      -0.047   0.104  -3.290  1.00  0.00           H  
HETATM   85  H50 UNL     1      -0.789  -1.591  -3.050  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4    7   41
CONECT    4    5    6   42
CONECT    5   43   44   45
CONECT    6   46   47   48
CONECT    7    8    9   49
CONECT    8   50
CONECT    9   10   11   51
CONECT   10   52
CONECT   11   12   13   53
CONECT   12   54   55   56
CONECT   13   14   34   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   34   62
CONECT   17   18   31   63
CONECT   18   19   64   65
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   29   66
CONECT   23   24   67   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   28   71
CONECT   27   72
CONECT   28   29   73   74
CONECT   29   30   31
CONECT   30   75   76   77
CONECT   31   32   78
CONECT   32   33   79   80
CONECT   33   34   81   82
CONECT   34   35
CONECT   35   83   84   85
END

HMDB0030423
     RDKit          3D
28-Homobrassinolide
 85 88  0  0  0  0  0  0  0  0999 V2000
    5.8099    2.1479    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    0.7525    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.4581    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.6800   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    2.0874   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -0.1796   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.9443    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.6858    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -1.5656   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.5552   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -1.6269   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -2.3804    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.4259   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.7515    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.2496    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    0.7831   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    0.8732   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    1.0070   -2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.3916   -2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    1.0266   -1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    0.7643   -2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828    0.9198   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    0.7272   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567    0.7757    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511    2.0863    1.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047    0.0979    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    0.7014    3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    0.2023    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -0.1203    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -1.5224    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.2343   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -1.5325   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.6939   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -0.5858   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -0.8239   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    2.3089    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    2.4651    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    2.8665    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    0.0058    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.4908    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    1.2429    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    0.3899   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    2.1961   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.7986   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937    2.3567    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -0.0431    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.2601   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -1.2137   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9731    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -2.3123    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -2.7441    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -2.3305   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.3858   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -1.7740    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -3.1983    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.8869    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.0240   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.5920    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    1.6541   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    2.3546    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.8253    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088    1.4534   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    1.8342   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.1404   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.8356   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    1.9045   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -0.1203   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    1.6325   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260    0.2418    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4049    2.6519    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -0.9798    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    0.3384    4.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -0.6102    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    1.1737    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -1.9572   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9514   -1.4963    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -2.1386    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -0.2625    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -2.4301   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5661   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.7326    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.6562   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.2969   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    0.1036   -3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.5913   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 13  1  0
 34 16  1  0
 31 17  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 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
  6 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Homobrassinolide, (2alpha,3alpha,5alpha,22R,23R,24R)-isomer	MeSH
Homobrassinolide, (2alpha,3alpha,5alpha,22S,23R,24R)-isomer	MeSH
Homobrassinolide, (2beta,3alpha,5alpha,22S,23S)-isomer	MeSH
Homobrassinolide	MeSH
Homobrassinolide, (2alpha,3alpha,5alpha,22R,23S)-isomer	MeSH
Homobrassinolide, (2alpha,3alpha,5alpha,22S,23R)-isomer	MeSH
Homobrassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer	MeSH
28-Homobrassinolide	MeSH
Homobrassinolide, (2alpha,3alpha,5alpha,22R,23R)-isomer	MeSH

Chemical Formula

C₂₉H₅₀O₆

Average Molecular Weight

494.7037

Monoisotopic Molecular Weight

494.360739332

IUPAC Name

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

Traditional Name

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

CAS Registry Number

80483-89-2

SMILES

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

InChI Identifier

InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3

InChI Key

HJIKODJJEORHMZ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030423)
Cell membrane (HMDB: HMDB0030423)

Biofluid or Excreta

Urine (HMDB: HMDB0030423)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030423)

Cellular substructure

Extracellular (HMDB: HMDB0030423)
Membrane (HMDB: HMDB0030423)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030423)

Source

Endogenous

Endogenous (HMDB: HMDB0030423)

Plant

Plant (HMDB: HMDB0030423)

Animal

Animal (HMDB: HMDB0030423)

Exogenous

Food

Food (HMDB: HMDB0030423)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030423)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030423)

Cellular process

Cell signaling (HMDB: HMDB0030423)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030423)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030423)

Molecular messenger

Signaling molecule (HMDB: HMDB0030423)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030423)

Emulsifier (HMDB: HMDB0030423)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	269 - 270 °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	0.022 g/L	ALOGPS
logP	3.06	ALOGPS
logP	3.57	ChemAxon
logS	-4.4	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	6	ChemAxon
Refractivity	135.01 m³·mol⁻¹	ChemAxon
Polarizability	57.32 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.856	31661259
DarkChem	[M-H]-	205.508	31661259
DeepCCS	[M-2H]-	250.142	30932474
DeepCCS	[M+Na]+	225.37	30932474
AllCCS	[M+H]+	220.2	32859911
AllCCS	[M+H-H2O]+	218.6	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Homobrassinolide	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3110.4	Standard polar	33892256
28-Homobrassinolide	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3307.1	Standard non polar	33892256
28-Homobrassinolide	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3979.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Homobrassinolide,1TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4070.0	Semi standard non polar	33892256
28-Homobrassinolide,1TMS,isomer #2	CCC(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4057.2	Semi standard non polar	33892256
28-Homobrassinolide,1TMS,isomer #3	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	4096.9	Semi standard non polar	33892256
28-Homobrassinolide,1TMS,isomer #4	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4101.3	Semi standard non polar	33892256
28-Homobrassinolide,2TMS,isomer #1	CCC(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	3988.6	Semi standard non polar	33892256
28-Homobrassinolide,2TMS,isomer #2	CCC(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	3974.9	Semi standard non polar	33892256
28-Homobrassinolide,2TMS,isomer #3	CCC(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	3953.7	Semi standard non polar	33892256
28-Homobrassinolide,2TMS,isomer #4	CCC(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	3959.8	Semi standard non polar	33892256
28-Homobrassinolide,2TMS,isomer #5	CCC(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	3937.6	Semi standard non polar	33892256
28-Homobrassinolide,2TMS,isomer #6	CCC(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	4102.2	Semi standard non polar	33892256
28-Homobrassinolide,3TMS,isomer #1	CCC(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	3811.5	Semi standard non polar	33892256
28-Homobrassinolide,3TMS,isomer #2	CCC(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	3793.6	Semi standard non polar	33892256
28-Homobrassinolide,3TMS,isomer #3	CCC(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	3855.7	Semi standard non polar	33892256
28-Homobrassinolide,3TMS,isomer #4	CCC(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	3853.4	Semi standard non polar	33892256
28-Homobrassinolide,4TMS,isomer #1	CCC(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	3709.8	Semi standard non polar	33892256
28-Homobrassinolide,1TBDMS,isomer #1	CCC(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	4294.1	Semi standard non polar	33892256
28-Homobrassinolide,1TBDMS,isomer #2	CCC(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	4286.6	Semi standard non polar	33892256
28-Homobrassinolide,1TBDMS,isomer #3	CCC(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	4319.6	Semi standard non polar	33892256
28-Homobrassinolide,1TBDMS,isomer #4	CCC(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	4327.1	Semi standard non polar	33892256
28-Homobrassinolide,2TBDMS,isomer #1	CCC(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	4440.5	Semi standard non polar	33892256
28-Homobrassinolide,2TBDMS,isomer #2	CCC(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	4428.1	Semi standard non polar	33892256
28-Homobrassinolide,2TBDMS,isomer #3	CCC(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	4411.5	Semi standard non polar	33892256
28-Homobrassinolide,2TBDMS,isomer #4	CCC(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	4417.4	Semi standard non polar	33892256
28-Homobrassinolide,2TBDMS,isomer #5	CCC(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	4399.5	Semi standard non polar	33892256
28-Homobrassinolide,2TBDMS,isomer #6	CCC(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	4561.2	Semi standard non polar	33892256
28-Homobrassinolide,3TBDMS,isomer #1	CCC(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	4522.0	Semi standard non polar	33892256
28-Homobrassinolide,3TBDMS,isomer #2	CCC(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	4510.6	Semi standard non polar	33892256
28-Homobrassinolide,3TBDMS,isomer #3	CCC(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	4545.9	Semi standard non polar	33892256
28-Homobrassinolide,3TBDMS,isomer #4	CCC(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	4537.1	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 - 28-Homobrassinolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5315900000-1a6602fc9dcbc668af49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3212349000-870a714c6af5dbc1b58a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Homobrassinolide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - 28-Homobrassinolide 10V, Positive-QTOF	splash10-002b-0001900000-d7727c32e563196930a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 20V, Positive-QTOF	splash10-07g1-7209600000-5997586969f6e4281085	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 40V, Positive-QTOF	splash10-015a-9506200000-842a0e7850841643e383	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 10V, Negative-QTOF	splash10-0006-0000900000-453ad2f608d20734c61f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 20V, Negative-QTOF	splash10-002p-3204900000-9e6929fa65e4d6febec2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 40V, Negative-QTOF	splash10-02bs-8907300000-1adcf68339c8bc0a90fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 10V, Positive-QTOF	splash10-0002-1103900000-6ca9b7cc68fd02a41a0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 20V, Positive-QTOF	splash10-000t-2409100000-92d19d3ca88ec29105a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 40V, Positive-QTOF	splash10-0007-9433000000-4d56bca5a3b3a806dc25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 10V, Negative-QTOF	splash10-0006-0001900000-461eaf30ffa04824145e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 20V, Negative-QTOF	splash10-004m-5307900000-4db4ff8046479cefd82b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Homobrassinolide 40V, Negative-QTOF	splash10-0005-3007900000-7c1f65fa685881b4940d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002287

KNApSAcK ID

C00007528

Chemspider ID

3492097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brassinosteroid

METLIN ID

Not Available

PubChem Compound

4285635

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 28-Homobrassinolide (HMDB0030423)

MOL for HMDB0030423 (28-Homobrassinolide)

3D MOL for HMDB0030423 (28-Homobrassinolide)

3D SDF for HMDB0030423 (28-Homobrassinolide)

3D-SDF for HMDB0030423 (28-Homobrassinolide)

PDB for HMDB0030423 (28-Homobrassinolide)

3D PDB for HMDB0030423 (28-Homobrassinolide)

SMILES for HMDB0030423 (28-Homobrassinolide)

INCHI for HMDB0030423 (28-Homobrassinolide)

Structure for HMDB0030423 (28-Homobrassinolide)

3D Structure for HMDB0030423 (28-Homobrassinolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra