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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:52:01 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034081

Secondary Accession Numbers

HMDB34081

Metabolite Identification

Common Name

Brassinolide

Description

Brassinolide 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. Thus, brassinolide is considered to be a sterol. Based on a literature review a significant number of articles have been published on Brassinolide.

Structure

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

  Mrv0541 02241212542D          

 38 41  0  0  0  0            999 V2000
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   -4.3680   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3680   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6536   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9391   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2246    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6842   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 33  1  1  0  0  0
  5 34  1  6  0  0  0
  7 35  1  6  0  0  0
  9 36  1  1  0  0  0
 16 37  1  6  0  0  0
 23 38  1  1  0  0  0
M  END

HMDB0034081
     RDKit          3D
Brassinolide
 82 85  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241212542D          

 38 41  0  0  0  0            999 V2000
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   -5.0825   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -2.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
  9 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  1  0  0  0
 20 27  1  6  0  0  0
 15 28  1  1  0  0  0
  6 29  1  1  0  0  0
  2 30  1  6  0  0  0
  3 31  1  6  0  0  0
 12 32  2  0  0  0  0
 21 33  1  1  0  0  0
  5 34  1  6  0  0  0
  7 35  1  6  0  0  0
  9 36  1  1  0  0  0
 16 37  1  6  0  0  0
 23 38  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0034081

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])COC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

> <INCHI_KEY>
IXVMHGVQKLDRKH-QHBHMFGVSA-N

> <FORMULA>
C28H48O6

> <MOLECULAR_WEIGHT>
480.6771

> <EXACT_MASS>
480.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.59532175563501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.1300668850000006

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049639857649005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45360092847758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
130.4066

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-epi-brassinolide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034081
     RDKit          3D
Brassinolide
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.7531   -0.0958   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588    0.7087   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    0.0774   -2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    0.8441   -0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7246    1.5615    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391   -0.4585   -0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4340   -0.8343   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -0.6636    0.8943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5725   -0.2956    2.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -0.1223    1.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9979   -0.6987    2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.4947    0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6590   -0.0602   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    0.5310   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -0.2132   -0.9014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0374    0.1461   -1.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4917   -0.2962   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.4084   -2.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -1.5593   -1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -2.1946   -2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -1.0678   -0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5115   -0.5120   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430   -0.2291    0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8789   -1.3527    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    0.2873    1.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7214   -0.2556    2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -0.0893    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.0638    0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4859    1.3495   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.5147    0.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2544   -0.2185    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.6409    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262    0.0600    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598    1.5316    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6712    0.4767    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0913   -1.0237   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -0.4272    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2754    1.7364   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8578    0.0991   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303   -0.9879   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    0.6608   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    1.5515   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    2.5481    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818    1.0898    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    1.9206    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -1.2018    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.0595   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -1.8027    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.9628    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.0030    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.0961    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    0.0965    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.5746    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.6134    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.9006   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    0.8013   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.5947   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.3355   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.2961   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.2508   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.5993   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.5833   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -1.9573   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -1.2933   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    0.3736   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    0.5549    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061   -1.1042    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.4004    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    0.3168    3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    0.6221    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -1.1462    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    1.4822   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    1.9856    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.6640   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -1.6193   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.8701    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.7756    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.7451    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -0.3093    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    1.6309    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    2.0683    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    2.0214    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 12  1  0
 33 15  1  0
 30 16  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  1
  7 47  1  0
  8 48  1  1
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  6
 16 60  1  6
 17 61  1  0
 17 62  1  0
 21 63  1  1
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  1
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  6
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 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      -6.820   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.154  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.154  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.820  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.486  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.486  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.153   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.885  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.819  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.819   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.153   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.011  -3.775   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.471  -3.775   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.152   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.485   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.485   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.182   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.182   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.182   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.152   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.516   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.516   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.849   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.849   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.183   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.182   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.485   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.485   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.486   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.487   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.487  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.916  -5.020   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.516   2.310   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      -6.256  -3.644   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.153  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.819   0.770   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.485  -1.540   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       5.183   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12   34                                             
CONECT    6    1    7    5   29                                             
CONECT    7    6    9   11   35                                             
CONECT    8    9   13                                                       
CONECT    9    8   16    7   36                                             
CONECT   10   11   15                                                       
CONECT   11    7   10                                                       
CONECT   12    5   13   32                                                  
CONECT   13   12    8                                                       
CONECT   14   15   18   20                                                  
CONECT   15   10   14   16   28                                             
CONECT   16    9   17   15   37                                             
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   20   21   26                                                  
CONECT   20   14   19   27                                                  
CONECT   21   23   19   33                                                  
CONECT   22   24                                                            
CONECT   23   21   24   38                                                  
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   15                                                            
CONECT   29    6                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32   12                                                            
CONECT   33   21                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   16                                                            
CONECT   38   23                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0034081
HETATM    1  C1  UNL     1      -7.753  -0.096  -0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.759   0.709  -0.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.754   0.077  -2.327  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.466   0.844  -0.251  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.725   1.561   1.021  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.739  -0.459  -0.176  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.434  -0.834  -1.460  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.796  -0.664   0.894  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.573  -0.296   2.100  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.457  -0.122   1.076  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.998  -0.699   2.464  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.397  -0.495   0.145  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.659  -0.060  -1.262  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.325   0.531  -1.805  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.625  -0.213  -0.901  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.037   0.146  -1.064  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.492  -0.296  -2.437  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.324  -1.408  -2.452  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.599  -1.559  -1.957  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.429  -2.195  -2.659  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.121  -1.068  -0.699  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.511  -0.512  -0.821  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.143  -0.229   0.503  1.00  0.00           C  
HETATM   24  O5  UNL     1       7.879  -1.353   0.946  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.254   0.287   1.569  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.721  -0.256   2.794  1.00  0.00           O  
HETATM   27  C21 UNL     1       4.809  -0.089   1.477  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.285  -0.064   0.029  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.486   1.350  -0.443  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.861  -0.515   0.014  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.254  -0.219   1.332  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.779  -0.641   1.456  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.026   0.060   0.430  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.060   1.532   0.759  1.00  0.00           C  
HETATM   35  H1  UNL     1      -8.671   0.477   0.098  1.00  0.00           H  
HETATM   36  H2  UNL     1      -8.091  -1.024  -0.678  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.334  -0.427   0.816  1.00  0.00           H  
HETATM   38  H4  UNL     1      -7.275   1.736  -1.045  1.00  0.00           H  
HETATM   39  H5  UNL     1      -7.858   0.099  -2.655  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.530  -0.988  -2.302  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.267   0.661  -3.135  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.835   1.551  -0.885  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.240   2.548   0.781  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.382   1.090   1.746  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.778   1.921   1.518  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.614  -1.202   0.075  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.353  -0.059  -2.060  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.769  -1.803   1.076  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.264  -0.963   2.223  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.436   1.003   1.175  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.904  -1.096   3.015  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.632   0.097   3.101  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.391  -1.575   2.286  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.240  -1.613   0.084  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.930  -0.901  -1.935  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.330   0.801  -1.257  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.241   1.595  -1.607  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.207   0.336  -2.869  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.491  -1.296  -1.117  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.211   1.251  -0.987  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.599  -0.599  -3.073  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.883   0.583  -3.033  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.212  -1.957  -0.006  1.00  0.00           H  
HETATM   64  H30 UNL     1       7.128  -1.293  -1.332  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.528   0.374  -1.511  1.00  0.00           H  
HETATM   66  H32 UNL     1       7.936   0.555   0.319  1.00  0.00           H  
HETATM   67  H33 UNL     1       8.306  -1.104   1.820  1.00  0.00           H  
HETATM   68  H34 UNL     1       6.369   1.400   1.733  1.00  0.00           H  
HETATM   69  H35 UNL     1       7.386   0.317   3.218  1.00  0.00           H  
HETATM   70  H36 UNL     1       4.242   0.622   2.113  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.737  -1.146   1.871  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.501   1.482  -1.520  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.769   1.986   0.106  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.512   1.664  -0.090  1.00  0.00           H  
HETATM   75  H41 UNL     1       2.817  -1.619  -0.171  1.00  0.00           H  
HETATM   76  H42 UNL     1       2.259   0.870   1.506  1.00  0.00           H  
HETATM   77  H43 UNL     1       2.758  -0.776   2.170  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.800  -1.745   1.360  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.584  -0.309   2.521  1.00  0.00           H  
HETATM   80  H46 UNL     1      -0.148   1.631   1.862  1.00  0.00           H  
HETATM   81  H47 UNL     1      -0.904   2.068   0.313  1.00  0.00           H  
HETATM   82  H48 UNL     1       0.904   2.021   0.476  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39   40   41
CONECT    4    5    6   42
CONECT    5   43   44   45
CONECT    6    7    8   46
CONECT    7   47
CONECT    8    9   10   48
CONECT    9   49
CONECT   10   11   12   50
CONECT   11   51   52   53
CONECT   12   13   33   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   33   59
CONECT   16   17   30   60
CONECT   17   18   61   62
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   28   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   70   71
CONECT   28   29   30
CONECT   29   72   73   74
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34
CONECT   34   80   81   82
END

HMDB0034081
     RDKit          3D
Brassinolide
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.7531   -0.0958   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588    0.7087   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    0.0774   -2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    0.8441   -0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7246    1.5615    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391   -0.4585   -0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4340   -0.8343   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -0.6636    0.8943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5725   -0.2956    2.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -0.1223    1.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9979   -0.6987    2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.4947    0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6590   -0.0602   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    0.5310   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -0.2132   -0.9014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0374    0.1461   -1.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4917   -0.2962   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.4084   -2.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -1.5593   -1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -2.1946   -2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -1.0678   -0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5115   -0.5120   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430   -0.2291    0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8789   -1.3527    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    0.2873    1.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7214   -0.2556    2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -0.0893    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.0638    0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4859    1.3495   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.5147    0.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2544   -0.2185    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.6409    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262    0.0600    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598    1.5316    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6712    0.4767    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0913   -1.0237   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -0.4272    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2754    1.7364   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8578    0.0991   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303   -0.9879   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    0.6608   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    1.5515   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    2.5481    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818    1.0898    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    1.9206    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -1.2018    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.0595   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -1.8027    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.9628    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.0030    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.0961    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    0.0965    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.5746    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.6134    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.9006   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    0.8013   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.5947   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.3355   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.2961   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.2508   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.5993   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.5833   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -1.9573   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -1.2933   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    0.3736   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    0.5549    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061   -1.1042    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.4004    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    0.3168    3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    0.6221    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -1.1462    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    1.4822   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    1.9856    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.6640   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -1.6193   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.8701    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.7756    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.7451    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -0.3093    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    1.6309    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    2.0683    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    2.0214    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 12  1  0
 33 15  1  0
 30 16  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  1
  7 47  1  0
  8 48  1  1
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  6
 16 60  1  6
 17 61  1  0
 17 62  1  0
 21 63  1  1
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  1
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  6
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₈H₄₈O₆

Average Molecular Weight

480.6771

Monoisotopic Molecular Weight

480.345089268

IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

Traditional Name

24-epi-brassinolide

CAS Registry Number

72962-43-7

SMILES

[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])COC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C

InChI Identifier

InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

InChI Key

IXVMHGVQKLDRKH-QHBHMFGVSA-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

3alpha-hydroxy steroid (CHEBI:27722 )
23-hydroxy steroid (CHEBI:27722 )
22-hydroxy steroid (CHEBI:27722 )
brassinosteroid (CHEBI:27722 )
2alpha-hydroxy steroid (CHEBI:27722 )
ergostane (C11049 )
Brassinolides and derivatives (C11049 )
Brassinolides and derivatives (LMST01140002 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034081)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034081)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034081)

Source

Endogenous

Endogenous (HMDB: HMDB0034081)

Plant

Animal

Animal (HMDB: HMDB0034081)

Exogenous

Food

Food (HMDB: HMDB0034081)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0034081)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034081)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034081)

Lipid metabolism pathway (HMDB: HMDB0034081)

Cellular process

Cell signaling (HMDB: HMDB0034081)

Biochemical process

Lipid transport (HMDB: HMDB0034081)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	274 - 275 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.53 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	2.5	ALOGPS
logP	3.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.41 m³·mol⁻¹	ChemAxon
Polarizability	55.6 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
DeepCCS	[M-2H]-	244.782	30932474
DeepCCS	[M+Na]+	219.707	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	216.2	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brassinolide	[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])COC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C	3442.1	Standard polar	33892256
Brassinolide	[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])COC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C	3681.4	Standard non polar	33892256
Brassinolide	[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])COC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C	3999.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brassinolide,1TMS,isomer #1	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3738.3	Semi standard non polar	33892256
Brassinolide,1TMS,isomer #2	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3722.0	Semi standard non polar	33892256
Brassinolide,1TMS,isomer #3	CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3751.4	Semi standard non polar	33892256
Brassinolide,1TMS,isomer #4	CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3783.8	Semi standard non polar	33892256
Brassinolide,2TMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3639.8	Semi standard non polar	33892256
Brassinolide,2TMS,isomer #2	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3671.5	Semi standard non polar	33892256
Brassinolide,2TMS,isomer #3	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3702.0	Semi standard non polar	33892256
Brassinolide,2TMS,isomer #4	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3646.2	Semi standard non polar	33892256
Brassinolide,2TMS,isomer #5	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3673.8	Semi standard non polar	33892256
Brassinolide,2TMS,isomer #6	CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3671.4	Semi standard non polar	33892256
Brassinolide,3TMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3626.8	Semi standard non polar	33892256
Brassinolide,3TMS,isomer #2	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3656.6	Semi standard non polar	33892256
Brassinolide,3TMS,isomer #3	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3650.0	Semi standard non polar	33892256
Brassinolide,3TMS,isomer #4	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3620.7	Semi standard non polar	33892256
Brassinolide,4TMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3633.9	Semi standard non polar	33892256
Brassinolide,1TBDMS,isomer #1	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3977.7	Semi standard non polar	33892256
Brassinolide,1TBDMS,isomer #2	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3963.0	Semi standard non polar	33892256
Brassinolide,1TBDMS,isomer #3	CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3964.4	Semi standard non polar	33892256
Brassinolide,1TBDMS,isomer #4	CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3999.5	Semi standard non polar	33892256
Brassinolide,2TBDMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4138.3	Semi standard non polar	33892256
Brassinolide,2TBDMS,isomer #2	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4123.9	Semi standard non polar	33892256
Brassinolide,2TBDMS,isomer #3	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4153.3	Semi standard non polar	33892256
Brassinolide,2TBDMS,isomer #4	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4099.2	Semi standard non polar	33892256
Brassinolide,2TBDMS,isomer #5	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4129.4	Semi standard non polar	33892256
Brassinolide,2TBDMS,isomer #6	CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4100.3	Semi standard non polar	33892256
Brassinolide,3TBDMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4308.4	Semi standard non polar	33892256
Brassinolide,3TBDMS,isomer #2	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4333.1	Semi standard non polar	33892256
Brassinolide,3TBDMS,isomer #3	CC(C)[C@@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4295.7	Semi standard non polar	33892256
Brassinolide,3TBDMS,isomer #4	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4267.9	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 - Brassinolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir3-4315900000-c0cdd9a5e00ed559b037	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassinolide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-3111209000-19e3d547be0a70e9894d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassinolide 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 - Brassinolide 10V, Positive-QTOF	splash10-01q9-0001900000-f751356e978d7611841d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 20V, Positive-QTOF	splash10-0irs-7209600000-b9396588d263ce2fe7e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 40V, Positive-QTOF	splash10-0f89-9506200000-0d91d1fed47d6d5f72cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 10V, Negative-QTOF	splash10-004i-0000900000-52b84cac64a5ac86adbf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 20V, Negative-QTOF	splash10-0200-3204900000-88c87f58b6d8d294c790	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 40V, Negative-QTOF	splash10-00fs-9405300000-065785cd0b58a9979545	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 10V, Negative-QTOF	splash10-004i-0000900000-b27078fda0520f837b35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 20V, Negative-QTOF	splash10-004j-2305900000-f2b2e8bcfa7706e2375d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 40V, Negative-QTOF	splash10-056r-3005900000-b530898f59fc290c0951	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 10V, Positive-QTOF	splash10-001j-0009600000-c36102c0fe9ca31dc76b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 20V, Positive-QTOF	splash10-008a-4309100000-2ca728d9dc9e0fbfb809	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassinolide 40V, Positive-QTOF	splash10-0a4l-9415000000-36c9809f108ce77f9364	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brassinolide

METLIN ID

Not Available

PubChem Compound

443055

PDB ID

Not Available

ChEBI ID

27722

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588611

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 Brassinolide (HMDB0034081)

MOL for HMDB0034081 (Brassinolide)

3D MOL for HMDB0034081 (Brassinolide)

3D SDF for HMDB0034081 (Brassinolide)

3D-SDF for HMDB0034081 (Brassinolide)

PDB for HMDB0034081 (Brassinolide)

3D PDB for HMDB0034081 (Brassinolide)

SMILES for HMDB0034081 (Brassinolide)

INCHI for HMDB0034081 (Brassinolide)

Structure for HMDB0034081 (Brassinolide)

3D Structure for HMDB0034081 (Brassinolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra