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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:28:31 UTC

Update Date

2021-09-23 17:28:31 UTC

HMDB ID

HMDB0302397

Secondary Accession Numbers

None

Metabolite Identification

Common Name

28-Norbrassinolide

Description

28-norbrassinolide belongs to brassinolides and derivatives class of compounds. Those are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. 28-norbrassinolide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 28-norbrassinolide can be found in tea and turnip, which makes 28-norbrassinolide a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212542D          

 38 41  0  0  0  0            999 V2000
   -3.6536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.9391   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -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
   -1.5453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5102    1.2375    0.0000 C   0  0  0  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
   -1.8592   -2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 35  1  6  0  0  0
  5 36  1  6  0  0  0
 12 37  2  0  0  0  0
 21 38  1  1  0  0  0
M  END

HMDB0302397
     RDKit          3D
28-Norbrassinolide
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.8264    2.2678    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.5358   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8227   -0.3424    1.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -1.1822    2.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv0541 02241212542D          

 38 41  0  0  0  0            999 V2000
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   -5.0825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -1.6500    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
   -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
  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
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  7  9  1  0  0  0  0
 11  7  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
 20 14  1  0  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
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 16 30  1  6  0  0  0
  9 31  1  1  0  0  0
  7 32  1  6  0  0  0
  6 33  1  1  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
  5 36  1  6  0  0  0
 12 37  2  0  0  0  0
 21 38  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302397

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1

> <INCHI_KEY>
CJNLSQRTIXIHGW-BNYRCUELSA-N

> <FORMULA>
C27H46O6

> <MOLECULAR_WEIGHT>
466.6505

> <EXACT_MASS>
466.329439204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.56786687584142

> <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)-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>
2.32

> <JCHEM_LOGP>
2.765094058666668

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.097741980613346

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.517808921287557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.151466675069025

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
125.93499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R)-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

$$$$

HMDB0302397
     RDKit          3D
28-Norbrassinolide
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.8264    2.2678    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.5358   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402    0.5248   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.9619    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    0.1916    0.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1557   -0.8612   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -0.3424    1.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -1.1822    2.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.0358    1.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0473   -1.4663    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -0.3780    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8910   -0.1308   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -0.5339   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.2072   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7881   -0.6637   -1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1751   -0.7390   -2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    0.3350   -2.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.7564   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.1943   -3.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    0.7839   -1.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1396    0.1423   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.4774   -0.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8657    1.4078   -0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    1.1137    1.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1235    2.5255    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.6606    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271    0.0820   -0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3349   -1.4021   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    0.3198   -0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8548    0.4202    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -0.4973    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.9426    0.3427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0948   -2.4302    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.2528    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    2.4600    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    1.6763    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213    2.3203   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    0.7920   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -0.4949   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    0.6104   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    1.7820    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.2830    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    0.8460   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -0.7087   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    0.5088    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -2.0529    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.0281    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.6049    3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -2.1330    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.0146    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    0.6877    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.9624   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.6792   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.1410   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -1.5445   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    0.8871   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.6641   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.7661   -3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.7442   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.8531   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450    0.5741   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.9355   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398   -0.4166    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3609    2.2405   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    0.9094    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    2.8739    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    1.5700    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.1100    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.5591    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -1.8474    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -1.8960   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    1.3038   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.4846    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    0.2767    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -1.4272    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.0017    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -2.9071    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -2.9419    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -2.7097   -0.8991 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 11  1  0
 32 14  1  0
 29 15  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  7 45  1  1
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  1
 15 57  1  1
 16 58  1  0
 16 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
 24 65  1  1
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  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  H   UNK     0       1.182   3.080   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -1.485   3.080   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.485  -1.540   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.819   0.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.153  -1.540   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -5.486   0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.487   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.487  -3.080   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -6.256  -3.644   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      -5.916  -5.020   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.516   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12   36                                             
CONECT    6    1    7    5   33                                             
CONECT    7    6    9   11   32                                             
CONECT    8    9   13                                                       
CONECT    9    8   16    7   31                                             
CONECT   10   11   15                                                       
CONECT   11    7   10                                                       
CONECT   12    5   13   37                                                  
CONECT   13   12    8                                                       
CONECT   14   15   18   20   28                                             
CONECT   15   10   14   16   29                                             
CONECT   16    9   17   15   30                                             
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   20   21   26                                                  
CONECT   20   14   19   27                                                  
CONECT   21   23   19   38                                                  
CONECT   22   24                                                            
CONECT   23   21   24                                                       
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31    9                                                            
CONECT   32    7                                                            
CONECT   33    6                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37   12                                                            
CONECT   38   21                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0302397
HETATM    1  C1  UNL     1       7.826   2.268   0.697  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.730   1.536  -0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.440   0.525  -0.939  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.801   0.962   0.921  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.629   0.192   0.272  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.156  -0.861  -0.494  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.823  -0.342   1.381  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.664  -1.182   2.198  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.541  -1.036   1.163  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.047  -1.466   2.540  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.550  -0.378   0.344  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.891  -0.131  -1.085  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.602  -0.534  -1.885  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.384  -0.207  -0.879  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.788  -0.664  -1.018  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.175  -0.739  -2.431  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.918   0.335  -2.941  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.159   0.756  -2.541  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.892   1.194  -3.466  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.771   0.784  -1.229  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.140   0.142  -1.310  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.854   0.477  -0.036  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.866   1.408  -0.381  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.029   1.114   1.022  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.124   2.526   0.918  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.626   0.661   1.168  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.027   0.082  -0.123  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.335  -1.402  -0.065  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.555   0.320  -0.151  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.855   0.420   1.144  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.729  -0.497   1.452  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.158  -0.943   0.343  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.095  -2.430   0.133  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.462   3.253   1.061  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.713   2.460   0.088  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.080   1.676   1.604  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.221   2.320  -0.699  1.00  0.00           H  
HETATM   38  H5  UNL     1       8.531   0.792  -1.068  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.450  -0.495  -0.544  1.00  0.00           H  
HETATM   40  H7  UNL     1       7.034   0.610  -1.981  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.397   1.782   1.529  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.371   0.283   1.586  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.072   0.846  -0.375  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.114  -0.709  -1.460  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.620   0.509   2.153  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.707  -2.053   1.716  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.815  -2.028   0.671  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.965  -0.605   3.226  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.832  -2.133   3.002  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.121  -2.015   2.547  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.371   0.688   0.771  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.034   0.962  -1.341  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.729  -0.679  -1.501  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.545   0.141  -2.762  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.698  -1.545  -2.252  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.269   0.887  -0.620  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.974  -1.664  -0.531  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.241  -0.766  -3.073  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.639  -1.744  -2.672  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.914   1.853  -0.958  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.645   0.574  -2.223  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.115  -0.936  -1.465  1.00  0.00           H  
HETATM   63  H30 UNL     1      -7.440  -0.417   0.329  1.00  0.00           H  
HETATM   64  H31 UNL     1      -7.361   2.240  -0.611  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.567   0.909   2.000  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.919   2.874   1.355  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.018   1.570   1.393  1.00  0.00           H  
HETATM   68  H35 UNL     1      -4.570  -0.110   1.965  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.338  -1.559   0.432  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.612  -1.847   0.661  1.00  0.00           H  
HETATM   71  H38 UNL     1      -4.371  -1.896  -1.030  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.431   1.304  -0.705  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.506   1.485   1.320  1.00  0.00           H  
HETATM   74  H41 UNL     1      -2.579   0.277   2.005  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.120  -1.427   1.956  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.103   0.002   2.222  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.679  -2.907   0.807  1.00  0.00           H  
HETATM   78  H45 UNL     1       1.068  -2.942   0.224  1.00  0.00           H  
HETATM   79  H46 UNL     1      -0.272  -2.710  -0.899  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6    7   43
CONECT    6   44
CONECT    7    8    9   45
CONECT    8   46
CONECT    9   10   11   47
CONECT   10   48   49   50
CONECT   11   12   32   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   32   56
CONECT   15   16   29   57
CONECT   16   17   58   59
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   27   60
CONECT   21   22   61   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   26   65
CONECT   25   66
CONECT   26   27   67   68
CONECT   27   28   29
CONECT   28   69   70   71
CONECT   29   30   72
CONECT   30   31   73   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   77   78   79
END

HMDB0302397
     RDKit          3D
28-Norbrassinolide
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.8264    2.2678    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.5358   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402    0.5248   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.9619    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    0.1916    0.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1557   -0.8612   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -0.3424    1.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -1.1822    2.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.0358    1.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0473   -1.4663    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -0.3780    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8910   -0.1308   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -0.5339   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.2072   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7881   -0.6637   -1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1751   -0.7390   -2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    0.3350   -2.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.7564   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.1943   -3.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    0.7839   -1.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1396    0.1423   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.4774   -0.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8657    1.4078   -0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    1.1137    1.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1235    2.5255    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.6606    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271    0.0820   -0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3349   -1.4021   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    0.3198   -0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8548    0.4202    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -0.4973    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.9426    0.3427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0948   -2.4302    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.2528    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    2.4600    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    1.6763    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213    2.3203   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    0.7920   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -0.4949   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    0.6104   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    1.7820    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.2830    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    0.8460   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -0.7087   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    0.5088    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -2.0529    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.0281    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.6049    3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -2.1330    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.0146    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    0.6877    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.9624   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.6792   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.1410   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -1.5445   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    0.8871   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.6641   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.7661   -3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.7442   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.8531   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450    0.5741   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.9355   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398   -0.4166    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3609    2.2405   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    0.9094    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    2.8739    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    1.5700    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.1100    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.5591    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -1.8474    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -1.8960   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    1.3038   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.4846    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    0.2767    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -1.4272    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.0017    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -2.9071    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -2.9419    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -2.7097   -0.8991 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 11  1  0
 32 14  1  0
 29 15  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  7 45  1  1
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  1
 15 57  1  1
 16 58  1  0
 16 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
 24 65  1  1
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆O₆

Average Molecular Weight

466.6505

Monoisotopic Molecular Weight

466.329439204

IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R)-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

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R)-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

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)CC(C)C

InChI Identifier

InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1

InChI Key

CJNLSQRTIXIHGW-BNYRCUELSA-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302397)

Turnip (FooDB: FOOD00036)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.32	ALOGPS
logP	2.77	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.52	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	125.94 m³·mol⁻¹	ChemAxon
Polarizability	53.57 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
AllCCS	[M+H]+	214.716	32859911
AllCCS	[M+H-H2O]+	213.004	32859911
AllCCS	[M+Na]+	216.725	32859911
AllCCS	[M+NH4]+	216.28	32859911
AllCCS	[M-H]-	211.661	32859911
AllCCS	[M+Na-2H]-	214.023	32859911
AllCCS	[M+HCOO]-	216.772	32859911
DeepCCS	[M-2H]-	238.085	30932474
DeepCCS	[M+Na]+	212.176	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 10V, Positive-QTOF	splash10-014j-1001900000-fd610dfb71cddda9b72f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 20V, Positive-QTOF	splash10-0a59-9018700000-04e1fc0ce56afd8cbba1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 40V, Positive-QTOF	splash10-0a4i-9103200000-e2fc4f634020afa1cabe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 10V, Negative-QTOF	splash10-014i-0000900000-97afb23cc11f10026f82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 20V, Negative-QTOF	splash10-05mk-5105900000-81c897d983ef6b5fb837	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 40V, Negative-QTOF	splash10-0a6s-6509200000-6e14317e00cfe0db6df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 10V, Positive-QTOF	splash10-014i-2004900000-99ddf2005a2b2c3fde15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 20V, Positive-QTOF	splash10-05te-9638200000-30c0c1a067f4497d1734	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 40V, Positive-QTOF	splash10-0kwf-5924000000-c72912c367ef2918198e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 10V, Negative-QTOF	splash10-014i-0000900000-2adc8f64b3892e5fd895	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 20V, Negative-QTOF	splash10-0002-3009500000-d9bf1bcfb780736b23a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norbrassinolide 40V, Negative-QTOF	splash10-014i-8005900000-70023969b22b5758b761	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004409

KNApSAcK ID

Not Available

Chemspider ID

48062399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13845880

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

Not Available

Showing metabocard for 28-Norbrassinolide (HMDB0302397)

MOL for HMDB0302397 (28-Norbrassinolide)

3D MOL for HMDB0302397 (28-Norbrassinolide)

3D SDF for HMDB0302397 (28-Norbrassinolide)

3D-SDF for HMDB0302397 (28-Norbrassinolide)

PDB for HMDB0302397 (28-Norbrassinolide)

3D PDB for HMDB0302397 (28-Norbrassinolide)

SMILES for HMDB0302397 (28-Norbrassinolide)

INCHI for HMDB0302397 (28-Norbrassinolide)

Structure for HMDB0302397 (28-Norbrassinolide)

3D Structure for HMDB0302397 (28-Norbrassinolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra