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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:35:18 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030180

Secondary Accession Numbers

HMDB30180

Metabolite Identification

Common Name

Crustecdysone

Description

Crustecdysone, also known as ecdysterone or beta-ecdysone, belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group. Thus, crustecdysone is considered to be a sterol. Based on a literature review a significant number of articles have been published on Crustecdysone.

Structure

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


  Mrv1652309272007282D          

 37 40  0  0  1  0            999 V2000
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    5.5422   -6.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7256   -7.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4631   -6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -6.0154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0175   -6.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 16  6  2  0  0  0  0
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  2 17  1  1  0  0  0
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 21 22  1  0  0  0  0
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 37 35  1  0  0  0  0
 30 36  1  0  0  0  0
 37 33  1  0  0  0  0
M  END

HMDB0030180
     RDKit          3D
Crustecdysone
 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309272007282D          

 37 40  0  0  1  0            999 V2000
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  8  9  1  0  0  0  0
  9 15  1  6  0  0  0
 11  9  1  0  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 14  1  1  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 20  1  1  0  0  0
 16  6  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  1  1  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  6  0  0  0
 26 31  1  6  0  0  0
 26 27  1  1  0  0  0
 21 26  1  0  0  0  0
 21 32  1  6  0  0  0
 12 22  1  0  0  0  0
 22 13  1  1  0  0  0
 23 19  1  6  0  0  0
  8 23  1  0  0  0  0
 36 37  1  0  0  0  0
 37 34  1  0  0  0  0
 37 35  1  0  0  0  0
 30 36  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030180

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
NKDFYOWSKOHCCO-YPVLXUMRSA-N

> <FORMULA>
C27H44O7

> <MOLECULAR_WEIGHT>
480.6341

> <EXACT_MASS>
480.308703762

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.60134168782622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.6098622046666675

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.736204795082443

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.257479431680753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627423734269491

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
128.87579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030180
     RDKit          3D
Crustecdysone
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8214   -0.3612    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    0.0447   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    1.2359   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.9964   -1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200    0.4578   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -0.7113    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -0.4613    1.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6790    0.5805    2.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.2260    0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5223   -1.3916   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    0.9726   -0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.2182    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9354    0.8542    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    1.4355    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.3170    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4033   -0.6585    2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.6340    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.8500    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    2.0840   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    3.2525   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468    0.9789   -1.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0948    1.1176   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765    0.5760    1.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0005    0.8948    1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -0.9412    0.8596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0576   -1.4389    1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -1.2952   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -0.3775   -1.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9128   -0.8881   -2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -0.6028   -0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0264   -1.5229   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.5901   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.2160    0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2084    0.6794   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794   -0.0738    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -1.4406    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642    0.2615    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3462    0.9516   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    2.0104   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    1.7408   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -1.8501   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.7141   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    1.3199    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.8453    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.6627    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.4215    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    1.3753    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -2.3021   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.4614   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -1.2966   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.9280   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.1940    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.6364    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.4341    3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    2.3461    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    1.7449    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.2833    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    2.6817    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    1.2147   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    0.5864   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    2.2133   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    1.0387    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.8739    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -1.3932    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.8548    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920   -2.3170   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704   -1.2935   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -0.7723   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -0.2393   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -1.9550   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -1.1364    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -2.5402   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -1.2843   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -2.2699   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.0629    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.6127   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    1.7716   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4262   -1.9603 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  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  6
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 18 58  1  0
 21 59  1  6
 22 60  1  0
 22 61  1  0
 23 62  1  1
 24 63  1  0
 25 64  1  1
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  1
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      11.722 -11.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.346 -12.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.346 -13.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.722 -14.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.099 -13.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.421 -14.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.798 -13.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.798 -11.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.421 -11.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.099 -12.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.421  -9.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.798  -8.861   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.120  -8.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.099 -10.458   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      14.421 -12.826   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      14.421 -15.910   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.969 -11.174   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.969 -14.368   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.120 -12.826   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      13.099 -15.139   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      18.575  -9.192   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.120  -9.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.119 -11.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.575 -11.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.474 -10.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.575  -7.662   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.250  -6.896   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.900  -6.897   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.901  -5.366   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.226  -7.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.575  -6.131   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      19.900  -8.427   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      22.915  -8.909   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.849  -8.890   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.214  -6.953   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.549  -6.946   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.874  -7.711   0.000  0.00  0.00           C+0
CONECT    1   10    2                                                       
CONECT    2    1    3   17                                                  
CONECT    3    4    2   18                                                  
CONECT    4    5    3                                                       
CONECT    5   10    4    6   20                                             
CONECT    6    7    5   16                                                  
CONECT    7    8    6                                                       
CONECT    8    9    7   23                                                  
CONECT    9   10    8   15   11                                             
CONECT   10    9    5   14    1                                             
CONECT   11    9   12                                                       
CONECT   12   11   22                                                       
CONECT   13   22                                                            
CONECT   14   10                                                            
CONECT   15    9                                                            
CONECT   16    6                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19   23                                                            
CONECT   20    5                                                            
CONECT   21   22   25   26   32                                             
CONECT   22   21   23   12   13                                             
CONECT   23   22   24   19    8                                             
CONECT   24   23   25                                                       
CONECT   25   21   24                                                       
CONECT   26   28   31   27   21                                             
CONECT   27   26                                                            
CONECT   28   26   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   36                                                       
CONECT   31   26                                                            
CONECT   32   21                                                            
CONECT   33   37                                                            
CONECT   34   37                                                            
CONECT   35   37                                                            
CONECT   36   37   30                                                       
CONECT   37   36   34   35   33                                             
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0030180
HETATM    1  C1  UNL     1       7.821  -0.361   0.575  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.908   0.045  -0.541  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.491   1.236  -1.240  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.745  -0.996  -1.451  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.520   0.458  -0.014  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.897  -0.711   0.718  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.555  -0.461   1.291  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.679   0.580   2.206  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.439  -0.226   0.278  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.522  -1.392  -0.693  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.763   0.973  -0.353  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.100  -0.218   0.929  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.935   0.854   1.974  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.438   1.436   1.743  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.137   0.317   1.138  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.403  -0.659   2.063  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.337   0.634   0.336  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.728   1.850   0.121  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.911   2.084  -0.673  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.275   3.252  -1.020  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.747   0.979  -1.116  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.095   1.118  -0.386  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.877   0.576   1.008  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.001   0.895   1.772  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.744  -0.941   0.860  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.058  -1.439   1.023  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.325  -1.295  -0.536  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.188  -0.378  -1.024  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.913  -0.888  -2.451  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.018  -0.603  -0.168  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.026  -1.523  -0.845  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.698  -1.590  -0.164  1.00  0.00           C  
HETATM   33  C26 UNL     1      -0.106  -0.216   0.107  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.208   0.679  -1.060  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.879  -0.074   0.315  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.826  -1.441   0.781  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.564   0.262   1.460  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.346   0.952  -1.909  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.826   2.010  -0.518  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.751   1.741  -1.910  1.00  0.00           H  
HETATM   41  H7  UNL     1       7.003  -1.850  -1.024  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.967   0.714  -0.964  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.707   1.320   0.626  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.585  -0.845   1.623  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.039  -1.663   0.173  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.280  -1.422   1.844  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.093   1.375   1.842  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.239  -2.302  -0.154  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.557  -1.461  -1.130  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.874  -1.297  -1.574  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.606   0.928  -1.307  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.073  -1.194   1.532  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.717   1.636   1.925  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.938   0.434   3.019  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.283   2.346   1.126  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.862   1.745   2.738  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.965  -0.283   2.769  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.183   2.682   0.528  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.041   1.215  -2.187  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.898   0.586  -0.927  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.299   2.213  -0.373  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.982   1.039   1.435  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.112   1.874   1.710  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.148  -1.393   1.650  1.00  0.00           H  
HETATM   65  H31 UNL     1      -7.698  -0.855   0.528  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.892  -2.317  -0.541  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.170  -1.293  -1.248  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.911  -0.772  -2.970  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.224  -0.239  -2.992  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.694  -1.955  -2.469  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.327  -1.136   0.767  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.470  -2.540  -0.815  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.855  -1.284  -1.903  1.00  0.00           H  
HETATM   74  H40 UNL     1      -0.072  -2.270  -0.719  1.00  0.00           H  
HETATM   75  H41 UNL     1      -0.880  -2.063   0.844  1.00  0.00           H  
HETATM   76  H42 UNL     1      -1.285   0.613  -1.419  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.119   1.772  -0.798  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.357   0.426  -1.960  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    5
CONECT    3   38   39   40
CONECT    4   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47
CONECT    9   10   11   12
CONECT   10   48   49   50
CONECT   11   51
CONECT   12   13   33   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   17   33
CONECT   16   57
CONECT   17   18   18   30
CONECT   18   19   58
CONECT   19   20   20   21
CONECT   21   22   28   59
CONECT   22   23   60   61
CONECT   23   24   25   62
CONECT   24   63
CONECT   25   26   27   64
CONECT   26   65
CONECT   27   28   66   67
CONECT   28   29   30
CONECT   29   68   69   70
CONECT   30   31   71
CONECT   31   32   72   73
CONECT   32   33   74   75
CONECT   33   34
CONECT   34   76   77   78
END

HMDB0030180
     RDKit          3D
Crustecdysone
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8214   -0.3612    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    0.0447   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    1.2359   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.9964   -1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200    0.4578   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -0.7113    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -0.4613    1.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6790    0.5805    2.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.2260    0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5223   -1.3916   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    0.9726   -0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.2182    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9354    0.8542    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    1.4355    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.3170    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4033   -0.6585    2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.6340    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.8500    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    2.0840   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    3.2525   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468    0.9789   -1.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0948    1.1176   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765    0.5760    1.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0005    0.8948    1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -0.9412    0.8596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0576   -1.4389    1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -1.2952   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -0.3775   -1.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9128   -0.8881   -2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -0.6028   -0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0264   -1.5229   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.5901   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.2160    0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2084    0.6794   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794   -0.0738    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -1.4406    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642    0.2615    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3462    0.9516   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    2.0104   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    1.7408   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -1.8501   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.7141   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    1.3199    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.8453    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.6627    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.4215    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    1.3753    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -2.3021   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.4614   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -1.2966   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.9280   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.1940    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.6364    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.4341    3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    2.3461    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    1.7449    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.2833    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    2.6817    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    1.2147   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    0.5864   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    2.2133   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    1.0387    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.8739    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -1.3932    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.8548    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920   -2.3170   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704   -1.2935   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -0.7723   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -0.2393   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -1.9550   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -1.1364    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -2.5402   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -1.2843   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -2.2699   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.0629    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.6127   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    1.7716   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4262   -1.9603 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  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  6
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 18 58  1  0
 21 59  1  6
 22 60  1  0
 22 61  1  0
 23 62  1  1
 24 63  1  0
 25 64  1  1
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  1
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20-OH Ecdysone	ChEBI
beta-Ecdysone	ChEBI
beta-Ecdysterone	ChEBI
Ecdysterone	ChEBI
b-Ecdysone	Generator
Β-ecdysone	Generator
b-Ecdysterone	Generator
Β-ecdysterone	Generator
20 Hydroxyecdysone	HMDB
Beta Ecdysone	HMDB
Crustecdysone	ChEBI
(2beta,3beta,5beta,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one	PhytoBank
(2β,3β,5β,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one	PhytoBank
(+)-20-Hydroxyecdysone	PhytoBank
(+)-Ecdysterone	PhytoBank
20-Hydroxy-alpha-ecdysone	PhytoBank
20-Hydroxy-α-ecdysone	PhytoBank
20-Hydroxyecdysone	PhytoBank
20R-Hydroxyecdysone	PhytoBank
2beta,3beta,14alpha,20beta,22alpha,25-Hexahydroxycholest-7-en-6-one	PhytoBank
2β,3β,14α,20β,22α,25-Hexahydroxycholest-7-en-6-one	PhytoBank
Commisterone	PhytoBank
Crustecdyson	PhytoBank
Ecdysten	PhytoBank
Ecdysteron	PhytoBank
Ekdisten	PhytoBank
Polypodin A	PhytoBank
Polypodin C	PhytoBank
Polypodine A	PhytoBank
Polypodine C	PhytoBank
beta-Ecydisone	PhytoBank
β-Ecydisone	PhytoBank

Chemical Formula

C₂₇H₄₄O₇

Average Molecular Weight

480.6341

Monoisotopic Molecular Weight

480.308703762

IUPAC Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

5289-74-7

SMILES

[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O

InChI Identifier

InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

InChI Key

NKDFYOWSKOHCCO-YPVLXUMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Hydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Hexahydroxy bile acid, alcohol, or derivatives
Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Ecdysteroid
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
3-hydroxy-delta-7-steroid
2-hydroxysteroid
3-beta-hydroxysteroid
Oxosteroid
6-oxosteroid
Hydroxysteroid
3-hydroxysteroid
14-hydroxysteroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:16587 )
20-hydroxy steroid (CHEBI:16587 )
22-hydroxy steroid (CHEBI:16587 )
25-hydroxy steroid (CHEBI:16587 )
2beta-hydroxy steroid (CHEBI:16587 )
14alpha-hydroxy steroid (CHEBI:16587 )
ecdysteroid (CHEBI:16587 )
phytoecdysteroid (CHEBI:16587 )
Cholesterol and derivatives (LMST01010209 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	237.5 - 239.5 °C	Not Available
Boiling Point	702.06 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	353.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.270 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	221.263	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001266

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.3	ALOGPS
logP	0.61	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.88 m³·mol⁻¹	ChemAxon
Polarizability	53.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]-	237.595	30932474
DeepCCS	[M+Na]+	211.369	30932474
AllCCS	[M+H]+	215.4	32859911
AllCCS	[M+H-H2O]+	213.8	32859911
AllCCS	[M+NH4]+	216.9	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	218.2	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Crustecdysone	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O	4295.9	Standard polar	33892256
Crustecdysone	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O	3846.7	Standard non polar	33892256
Crustecdysone	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O	4154.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crustecdysone,1TMS,isomer #1	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3800.3	Semi standard non polar	33892256
Crustecdysone,1TMS,isomer #2	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3784.5	Semi standard non polar	33892256
Crustecdysone,1TMS,isomer #3	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3813.5	Semi standard non polar	33892256
Crustecdysone,1TMS,isomer #4	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3868.2	Semi standard non polar	33892256
Crustecdysone,1TMS,isomer #5	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3848.9	Semi standard non polar	33892256
Crustecdysone,1TMS,isomer #6	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	4009.9	Semi standard non polar	33892256
Crustecdysone,1TMS,isomer #7	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3710.8	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #1	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3890.5	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #10	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	3670.0	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #11	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3624.3	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #12	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3920.4	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #13	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3719.6	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #14	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3758.8	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #15	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3669.6	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #16	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3978.2	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #17	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3767.3	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #18	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3673.3	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #19	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3955.4	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #2	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3707.1	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #20	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3633.6	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #21	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3841.4	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #3	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3738.2	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #4	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3656.9	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #5	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3677.6	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #6	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3634.0	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #7	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3886.3	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #8	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3689.2	Semi standard non polar	33892256
Crustecdysone,2TMS,isomer #9	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3727.4	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #1	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3824.4	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #10	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3637.9	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #11	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3655.9	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #12	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3618.5	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #13	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=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@]12C	3592.3	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #14	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3562.6	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #15	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3594.2	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #16	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3814.4	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #17	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3856.1	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #18	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C	3797.9	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #19	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3776.2	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #2	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3854.8	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #20	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3646.0	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #21	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	3622.6	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #22	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3576.4	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #23	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	3660.2	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #24	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3619.8	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #25	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3587.1	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #26	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3849.9	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #27	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3893.8	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #28	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3820.8	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #29	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3678.2	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #3	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3777.5	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #30	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3617.4	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #31	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3661.2	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #32	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3908.3	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #33	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3821.0	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #34	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3606.5	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #35	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3774.3	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #4	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3799.5	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #5	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3763.7	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #6	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3666.1	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #7	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3599.5	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #8	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3619.6	Semi standard non polar	33892256
Crustecdysone,3TMS,isomer #9	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3583.7	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #1	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3817.1	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #10	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3752.0	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #11	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3612.2	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #12	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3625.8	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #13	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3593.2	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #14	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=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@]12C	3569.8	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #15	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3552.8	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #16	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3578.9	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #17	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=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@]12C	3613.9	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #18	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3597.4	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #19	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3624.8	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #2	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3746.9	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #20	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3551.1	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #21	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3799.4	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #22	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C	3776.0	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #23	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3719.7	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #24	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C	3811.1	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #25	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3766.6	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #26	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3744.5	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #27	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	3627.3	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #28	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3581.7	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #29	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3571.6	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #3	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3768.2	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #30	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3619.0	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #31	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3836.5	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #32	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3756.2	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #33	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3808.8	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #34	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3610.7	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #35	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3755.0	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #4	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3733.0	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #5	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3787.9	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #6	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3806.1	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #7	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3772.0	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #8	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=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@]12C)O[Si](C)(C)C	3740.0	Semi standard non polar	33892256
Crustecdysone,4TMS,isomer #9	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3725.1	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #1	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3776.0	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #10	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3715.3	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #11	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=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@]12C	3611.3	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #12	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	3584.4	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #13	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3607.8	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #14	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3548.4	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #15	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3594.1	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #16	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C	3791.2	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #17	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3738.0	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #18	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3719.0	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #19	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3772.8	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #2	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3788.3	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #20	CC(C)(O)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	3594.2	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #21	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3775.8	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #3	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3755.2	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #4	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=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@]12C)O[Si](C)(C)C	3739.5	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #5	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3708.9	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #6	CC(C)(CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3739.9	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #7	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=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@]12C)O[Si](C)(C)C	3778.6	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #8	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3757.3	Semi standard non polar	33892256
Crustecdysone,5TMS,isomer #9	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3785.6	Semi standard non polar	33892256
Crustecdysone,1TBDMS,isomer #1	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4000.5	Semi standard non polar	33892256
Crustecdysone,1TBDMS,isomer #2	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4007.8	Semi standard non polar	33892256
Crustecdysone,1TBDMS,isomer #3	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4040.6	Semi standard non polar	33892256
Crustecdysone,1TBDMS,isomer #4	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4106.6	Semi standard non polar	33892256
Crustecdysone,1TBDMS,isomer #5	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4094.0	Semi standard non polar	33892256
Crustecdysone,1TBDMS,isomer #6	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4234.3	Semi standard non polar	33892256
Crustecdysone,1TBDMS,isomer #7	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4006.8	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #1	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4300.9	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #10	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4121.9	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #11	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4121.7	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #12	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4362.1	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #13	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4209.1	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #14	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4234.7	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #15	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	4183.3	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #16	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4432.8	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #17	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4273.9	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #18	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4174.5	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #19	CC(C)(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4409.7	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #2	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4160.7	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #20	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4137.7	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #21	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4317.3	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #3	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4189.1	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #4	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C	4097.0	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #5	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C	4114.9	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #6	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4088.0	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #7	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4330.2	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #8	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4175.1	Semi standard non polar	33892256
Crustecdysone,2TBDMS,isomer #9	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4199.2	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #1	CC(C)(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4465.2	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #10	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C	4313.0	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #11	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C	4334.6	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #12	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4297.3	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #13	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C	4233.0	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #14	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4221.0	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #15	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	4255.2	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #16	CC(C)(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4492.8	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #17	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4523.4	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #18	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4452.5	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #19	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4437.2	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #2	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4495.1	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #20	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4380.7	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #21	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4306.0	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #22	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4261.9	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #23	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4338.5	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #24	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4304.6	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #25	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[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@]12C	4259.1	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #26	CC(C)(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4536.5	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #27	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4569.2	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #28	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4498.9	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #29	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=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@]12C	4417.6	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #3	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4407.9	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #30	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	4314.1	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #31	CC(C)(O)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C	4358.4	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #32	CC(C)(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4614.3	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #33	CC(C)(CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4485.1	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #34	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4318.1	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #35	CC(C)(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4445.8	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #4	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C)O[Si](C)(C)C(C)(C)C	4435.8	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #5	CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	4393.7	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #6	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4378.0	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #7	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C	4273.0	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #8	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=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@]12C	4293.7	Semi standard non polar	33892256
Crustecdysone,3TBDMS,isomer #9	CC(C)(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	4249.0	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 - Crustecdysone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crustecdysone 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 - Crustecdysone 10V, Positive-QTOF	splash10-01ot-0000900000-61270eb4d9884b80e40e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 20V, Positive-QTOF	splash10-0002-2104900000-692f7d34774f4473eccd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 40V, Positive-QTOF	splash10-014j-9126800000-56abcd661a69fa5e2c03	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 10V, Negative-QTOF	splash10-01t9-0000900000-5e5c27b2b419a59ebd72	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 20V, Negative-QTOF	splash10-03di-1208900000-336da290c6badec732dd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 40V, Negative-QTOF	splash10-03xv-2119200000-0bf9ed70e7072a4014ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 10V, Negative-QTOF	splash10-004i-0000900000-75b6ff99e4177dc88738	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 20V, Negative-QTOF	splash10-004i-0002900000-1923d3135a2dc1b8fd6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 40V, Negative-QTOF	splash10-002r-2003900000-811d22e2b8b9e164dbcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 10V, Positive-QTOF	splash10-03ea-0000900000-67d135935e5b3e73f5bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 20V, Positive-QTOF	splash10-0005-9601100000-0fde0df3bd89adff2c2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crustecdysone 40V, Positive-QTOF	splash10-0a4i-4619000000-7db2496ddb29894962fa	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00003654

Chemspider ID

4573597

KEGG Compound ID

Not Available

BioCyc ID

CPD-276

BiGG ID

Not Available

Wikipedia Link

20-Hydroxyecdysone

METLIN ID

Not Available

PubChem Compound

5459840

PDB ID

Not Available

ChEBI ID

16587

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1223161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kaplanis JN, Thompson MJ, Dutky SR, Robbins WE: The ecdysteroids from the tobacco hornworm during pupal-adult development five days after peak titer of molting hormone activity. Steroids. 1979 Sep;34(3):333-45. [PubMed:494370 ]
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 Crustecdysone (HMDB0030180)

MOL for HMDB0030180 (Crustecdysone)

3D MOL for HMDB0030180 (Crustecdysone)

3D SDF for HMDB0030180 (Crustecdysone)

3D-SDF for HMDB0030180 (Crustecdysone)

PDB for HMDB0030180 (Crustecdysone)

3D PDB for HMDB0030180 (Crustecdysone)

SMILES for HMDB0030180 (Crustecdysone)

INCHI for HMDB0030180 (Crustecdysone)

Structure for HMDB0030180 (Crustecdysone)

3D Structure for HMDB0030180 (Crustecdysone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra