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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:26:46 UTC

Update Date

2021-09-23 17:26:47 UTC

HMDB ID

HMDB0302393

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(24S)-24-Ethylbrassinone

Description

(24S)-24-Ethylbrassinone belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24 (24S)-24-Ethylbrassinone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241212322D          

 36 39  0  0  0  0            999 V2000
   -3.1048   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -1.0096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3904   -1.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6759   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9614   -1.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 21 33  1  1  0  0  0
 23 34  1  1  0  0  0
 24 35  1  1  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0302393
     RDKit          3D
(24S)-24-Ethylbrassinone
 84 87  0  0  0  0  0  0  0  0999 V2000
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 34 84  1  0
M  END


  Mrv0541 02241212322D          

 36 39  0  0  0  0            999 V2000
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   -2.3904   -2.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -3.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    2.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    0.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    2.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    3.1154    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
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  1  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  2 29  1  6  0  0  0
  5 30  1  6  0  0  0
  8 31  2  0  0  0  0
 10 32  1  1  0  0  0
 21 33  1  1  0  0  0
 23 34  1  1  0  0  0
 24 35  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302393

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)C1CC[C@]1(C)C(CCC21)C(C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16?,17-,18-,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
WADMTJKRYLAHQV-CVNRPTOBSA-N

> <FORMULA>
C29H50O5

> <MOLECULAR_WEIGHT>
478.7043

> <EXACT_MASS>
478.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.45198185513201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.9461874490000004

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049283670621524

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45174445793539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
133.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302393
     RDKit          3D
(24S)-24-Ethylbrassinone
 84 87  0  0  0  0  0  0  0  0999 V2000
   -6.8663    0.4699   -2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278    0.4059   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.0510   -0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8368   -1.2772   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.7903    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543   -1.3457   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    0.3769   -0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6550    1.7434   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.2788    1.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3277    1.1848    2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.8460    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.6955    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    0.3153    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -1.1803    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -1.2690   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.1019   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.3609   -0.8825 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7430    0.0909   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.4942   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    1.2502   -3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221   -0.0743   -1.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4610    0.3436   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -0.3089   -0.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2890   -1.0329   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -1.2275    0.6799 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3027   -2.5049    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.6640    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    0.1798    0.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5231    1.6037    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.3518    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.4086    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.4094    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8180    0.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4055    2.2990    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    1.3871   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930   -0.3343   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135    0.7292   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -0.3478   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    1.4238   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313    0.8268    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141   -2.0252   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.4967    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -1.0242    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -2.4750    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918   -0.5021    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5766   -1.6023   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7786   -2.2408    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -0.1747   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.8936   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -0.6798    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    0.8661    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.9337    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.0134    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.3369    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3707    3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    0.5365   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -1.6185    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -1.7312    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -1.6273   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.0207   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.6288   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.4664   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.7305   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.9773   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.1863   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    0.0362   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    1.4307   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    0.4582    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.6365   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -1.4375    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -2.8630    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -1.5178    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.0644    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    2.2541   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    1.7263    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    2.0951    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.4047   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -0.0811    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -1.4920    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.2031    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.3625    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.7751    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.5060   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    2.8340    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  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  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 13  1  0
 33 16  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  1
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  1
 18 63  1  0
 18 64  1  0
 21 65  1  6
 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  1
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  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      -5.796  -1.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.129  -1.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.129  -3.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.796  -4.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.462  -3.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.462  -1.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.128  -1.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.128  -4.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.795  -3.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.795  -1.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.795   1.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.128   0.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.873   1.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.461   0.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.461  -1.115   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.206  -1.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.206   0.425   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.463  -4.195   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.462  -0.345   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.461   1.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.206   3.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.873   2.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.540   2.735   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.874   3.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.207   2.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.541   3.505   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.207   1.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.461   3.505   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.463  -1.115   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.462  -4.965   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -3.128  -5.735   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -1.795  -0.345   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0       2.206   5.045   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.540   1.195   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.874   5.045   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.207   5.815   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   30                                             
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   15   32                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23   33                                                  
CONECT   22   13   21   28                                                  
CONECT   23   21   24   34                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    2                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   24   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0302393
HETATM    1  C1  UNL     1      -6.866   0.470  -2.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.528   0.406  -1.846  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.348   0.051  -0.382  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.837  -1.277  -0.011  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.716  -1.790   1.363  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.354  -1.346  -0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.890   0.377  -0.119  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.655   1.743  -0.429  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.479   0.279   1.325  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.328   1.185   2.012  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.045   0.846   1.515  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.776   0.695   2.977  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.090   0.315   0.574  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.856  -1.180   0.558  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.292  -1.269  -0.464  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.776   0.102  -0.707  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.203   0.361  -0.882  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.743   0.091  -2.269  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.176   0.494  -2.259  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.646   1.250  -3.086  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.022  -0.074  -1.178  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.461   0.344  -1.286  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.246  -0.309  -0.202  1.00  0.00           C  
HETATM   24  O4  UNL     1       8.289  -1.033  -0.795  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.477  -1.227   0.680  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.303  -2.505   0.096  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.197  -0.664   1.200  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.453   0.180   0.198  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.523   1.604   0.626  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.010  -0.352   0.151  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.375  -0.409   1.486  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.166   0.409   1.726  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.323   0.818   0.588  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.405   2.299   0.271  1.00  0.00           C  
HETATM   35  H1  UNL     1      -6.856   1.387  -3.143  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.093  -0.334  -3.179  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.713   0.729  -1.778  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.941  -0.348  -2.466  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.042   1.424  -1.985  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.931   0.827   0.191  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.314  -2.025  -0.685  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.888  -2.497   1.569  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.860  -1.024   2.142  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.625  -2.475   1.559  1.00  0.00           H  
HETATM   45  H11 UNL     1      -7.892  -0.502   0.144  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.577  -1.602  -1.341  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.779  -2.241   0.270  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.266  -0.175  -0.831  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.215   1.894  -1.269  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.567  -0.680   1.798  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.602   0.866   2.887  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.183   1.934   1.332  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.695   1.013   3.569  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.992   1.337   3.388  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.680  -0.371   3.272  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.431   0.536  -0.489  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.595  -1.618   1.515  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.757  -1.731   0.198  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.204  -1.627  -1.410  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.025  -2.021  -0.201  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.203   0.629  -1.518  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.376   1.466  -0.715  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.160   0.731  -2.964  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.669  -0.977  -2.549  1.00  0.00           H  
HETATM   65  H31 UNL     1       4.997  -1.186  -1.323  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.801   0.036  -2.313  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.610   1.431  -1.234  1.00  0.00           H  
HETATM   68  H34 UNL     1       7.761   0.458   0.447  1.00  0.00           H  
HETATM   69  H35 UNL     1       8.561  -0.637  -1.669  1.00  0.00           H  
HETATM   70  H36 UNL     1       7.130  -1.438   1.580  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.431  -2.863   0.393  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.582  -1.518   1.572  1.00  0.00           H  
HETATM   73  H39 UNL     1       5.431  -0.064   2.125  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.070   2.254  -0.119  1.00  0.00           H  
HETATM   75  H41 UNL     1       5.130   1.726   1.571  1.00  0.00           H  
HETATM   76  H42 UNL     1       3.572   2.095   0.814  1.00  0.00           H  
HETATM   77  H43 UNL     1       3.145  -1.405  -0.246  1.00  0.00           H  
HETATM   78  H44 UNL     1       3.168  -0.081   2.229  1.00  0.00           H  
HETATM   79  H45 UNL     1       2.237  -1.492   1.798  1.00  0.00           H  
HETATM   80  H46 UNL     1       0.530  -0.203   2.429  1.00  0.00           H  
HETATM   81  H47 UNL     1       1.482   1.363   2.249  1.00  0.00           H  
HETATM   82  H48 UNL     1       1.272   2.775   0.807  1.00  0.00           H  
HETATM   83  H49 UNL     1       0.585   2.506  -0.804  1.00  0.00           H  
HETATM   84  H50 UNL     1      -0.548   2.834   0.517  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    7   40
CONECT    4    5    6   41
CONECT    5   42   43   44
CONECT    6   45   46   47
CONECT    7    8    9   48
CONECT    8   49
CONECT    9   10   11   50
CONECT   10   51
CONECT   11   12   13   52
CONECT   12   53   54   55
CONECT   13   14   33   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   33   61
CONECT   17   18   30   62
CONECT   18   19   63   64
CONECT   19   20   20   21
CONECT   21   22   28   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   72   73
CONECT   28   29   30
CONECT   29   74   75   76
CONECT   30   31   77
CONECT   31   32   78   79
CONECT   32   33   80   81
CONECT   33   34
CONECT   34   82   83   84
END

HMDB0302393
     RDKit          3D
(24S)-24-Ethylbrassinone
 84 87  0  0  0  0  0  0  0  0999 V2000
   -6.8663    0.4699   -2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278    0.4059   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.0510   -0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8368   -1.2772   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.7903    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543   -1.3457   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    0.3769   -0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6550    1.7434   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.2788    1.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3277    1.1848    2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.8460    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.6955    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    0.3153    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -1.1803    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -1.2690   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.1019   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.3609   -0.8825 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7430    0.0909   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.4942   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    1.2502   -3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221   -0.0743   -1.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4610    0.3436   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -0.3089   -0.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2890   -1.0329   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -1.2275    0.6799 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3027   -2.5049    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.6640    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    0.1798    0.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5231    1.6037    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.3518    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.4086    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.4094    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8180    0.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4055    2.2990    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    1.3871   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930   -0.3343   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135    0.7292   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -0.3478   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    1.4238   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313    0.8268    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141   -2.0252   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.4967    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -1.0242    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -2.4750    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918   -0.5021    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5766   -1.6023   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7786   -2.2408    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -0.1747   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.8936   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -0.6798    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    0.8661    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.9337    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.0134    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.3369    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3707    3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    0.5365   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -1.6185    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -1.7312    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -1.6273   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.0207   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.6288   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.4664   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.7305   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.9773   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.1863   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    0.0362   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    1.4307   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    0.4582    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.6365   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -1.4375    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -2.8630    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -1.5178    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.0644    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    2.2541   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    1.7263    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    2.0951    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.4047   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -0.0811    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -1.4920    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.2031    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.3625    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.7751    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.5060   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    2.8340    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  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  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 13  1  0
 33 16  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  1
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  1
 18 63  1  0
 18 64  1  0
 21 65  1  6
 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  1
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₅

Average Molecular Weight

478.7043

Monoisotopic Molecular Weight

478.36582471

IUPAC Name

(2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

(2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)C1CC[C@]1(C)C(CCC21)C(C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C

InChI Identifier

InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16?,17-,18-,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1

InChI Key

WADMTJKRYLAHQV-CVNRPTOBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Ecdysteroid
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxysteroid
6-oxosteroid
3-alpha-hydroxysteroid
Oxosteroid
2-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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	3.27	ALOGPS
logP	3.95	ChemAxon
logS	-4.3	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	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.82 m³·mol⁻¹	ChemAxon
Polarizability	56.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.626	32859911
AllCCS	[M+H-H2O]+	217.051	32859911
AllCCS	[M+Na]+	220.469	32859911
AllCCS	[M+NH4]+	220.061	32859911
AllCCS	[M-H]-	212.655	32859911
AllCCS	[M+Na-2H]-	215.322	32859911
AllCCS	[M+HCOO]-	218.404	32859911
DeepCCS	[M-2H]-	246.447	30932474
DeepCCS	[M+Na]+	220.663	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(24S)-24-Ethylbrassinone,5TMS,isomer #1	CC[C@@H](C(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)C1CCC2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@]12C	3577.1	Semi standard non polar	33892256
(24S)-24-Ethylbrassinone,5TMS,isomer #1	CC[C@@H](C(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)C1CCC2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@]12C	4032.2	Standard non polar	33892256
(24S)-24-Ethylbrassinone,5TMS,isomer #1	CC[C@@H](C(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)C1CCC2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@]12C	3817.3	Standard polar	33892256
(24S)-24-Ethylbrassinone,5TMS,isomer #2	CC[C@@H](C(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)C1CCC2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@]12C	3601.4	Semi standard non polar	33892256
(24S)-24-Ethylbrassinone,5TMS,isomer #2	CC[C@@H](C(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)C1CCC2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@]12C	3849.9	Standard non polar	33892256
(24S)-24-Ethylbrassinone,5TMS,isomer #2	CC[C@@H](C(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)C1CCC2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@]12C	3794.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 10V, Positive-QTOF	splash10-01t9-0002900000-1d1a29074e8400f75db2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 20V, Positive-QTOF	splash10-029e-7209600000-f309eb3405ef437741a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 40V, Positive-QTOF	splash10-014j-9306300000-71af89c1445a96e8a321	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 10V, Negative-QTOF	splash10-004i-0001900000-2dd22e3132594313f5e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 20V, Negative-QTOF	splash10-057r-4308900000-52223610856d38fe6c86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 40V, Negative-QTOF	splash10-02a9-9307300000-3a2debfe0c2014cc180a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 10V, Positive-QTOF	splash10-00pl-1004900000-541df60b3c3346f76ca7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 20V, Positive-QTOF	splash10-014j-6019100000-15b5d656f5b0a93e5cd2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 40V, Positive-QTOF	splash10-0005-9411000000-9571d7b7452340475516	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 10V, Negative-QTOF	splash10-004i-0000900000-82a6b58788334f89bd8f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 20V, Negative-QTOF	splash10-0002-9204700000-de4948a37233fc307004	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Ethylbrassinone 40V, Negative-QTOF	splash10-003r-2002900000-37836d39038d491cee85	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

FDB004405

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (24S)-24-Ethylbrassinone (HMDB0302393)

MOL for HMDB0302393 ((24S)-24-Ethylbrassinone)

3D MOL for HMDB0302393 ((24S)-24-Ethylbrassinone)

3D SDF for HMDB0302393 ((24S)-24-Ethylbrassinone)

3D-SDF for HMDB0302393 ((24S)-24-Ethylbrassinone)

PDB for HMDB0302393 ((24S)-24-Ethylbrassinone)

3D PDB for HMDB0302393 ((24S)-24-Ethylbrassinone)

SMILES for HMDB0302393 ((24S)-24-Ethylbrassinone)

INCHI for HMDB0302393 ((24S)-24-Ethylbrassinone)

Structure for HMDB0302393 ((24S)-24-Ethylbrassinone)

3D Structure for HMDB0302393 ((24S)-24-Ethylbrassinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra