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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:37:54 UTC

Update Date

2021-09-26 22:54:07 UTC

HMDB ID

HMDB0245570

Secondary Accession Numbers

None

Metabolite Identification

Common Name

20,26-Dihydroxyecdysone

Description

20,26-Dihydroxyecdysone 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. Based on a literature review a significant number of articles have been published on 20,26-Dihydroxyecdysone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 20,26-dihydroxyecdysone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 20,26-Dihydroxyecdysone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171510092D          

 35 38  0  0  0  0            999 V2000
   -0.1981   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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 29 30  1  0  0  0  0
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 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0245570
     RDKit          3D
20,26-Dihydroxyecdysone
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.4439   -0.5841   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END


  Mrv1533004171510092D          

 35 38  0  0  0  0            999 V2000
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   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245570

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3

> <INCHI_KEY>
RRCGNPRHZQPOOT-UHFFFAOYSA-N

> <FORMULA>
C27H44O8

> <MOLECULAR_WEIGHT>
496.641

> <EXACT_MASS>
496.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20631248419076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.4370477619999996

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.630607894872764

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.193286361778153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.067803944313658

> <JCHEM_POLAR_SURFACE_AREA>
158.67999999999998

> <JCHEM_REFRACTIVITY>
130.41949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245570
     RDKit          3D
20,26-Dihydroxyecdysone
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.4439   -0.5841   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0431    0.6345    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929    1.4621   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    1.3813    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    0.5954    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    0.2996    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.5397    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.1269    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    1.3256    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -0.7755    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -2.1596    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -1.0152    2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -0.4912   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -0.5623   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.0808   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5363   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.7489   -1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.3162   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.8108   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.6619   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -2.6544   -2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -1.3474   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -0.7279   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    0.1640    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.5168    1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    1.2563    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.5693    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    0.9537    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.5000    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -1.0213    1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.6836    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.0550    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    1.0146    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7737   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.0246   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.9548   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -1.3420    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314   -0.2434   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    1.2385   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    1.6768   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586    2.3187    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483   -0.2184    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -0.1557    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480    1.2821    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -0.6769    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -1.5758    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    0.2618   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    2.1148    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -2.0381   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -2.7413    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -2.7642   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.2885    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.3129   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    0.0999   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -1.6067   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -0.9279   -2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.6954   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.9284   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.5931   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -2.3470    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -0.1271   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -1.5408   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    0.6166   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022   -1.3147    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    2.1821   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    1.4431    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    1.2917   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    1.5324    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -1.9240    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -0.2692    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -1.3174    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.8017    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.4214    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.8210    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    1.2842    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    1.9399    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    1.8682   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    2.7462    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    2.5973   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 13  1  0
 34 16  1  0
 31 18  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.370  -9.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.051  -6.348   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.630  -8.878   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   22   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   13   16   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0245570
HETATM    1  C1  UNL     1      -6.444  -0.584  -0.651  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.043   0.635   0.155  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.293   1.462  -0.632  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.365   1.381   0.446  1.00  0.00           C  
HETATM    5  O2  UNL     1      -8.193   0.595   1.251  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.460   0.300   1.474  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.233  -0.540   1.489  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.090   0.127   0.772  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.856   1.326   1.440  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.873  -0.775   0.803  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.451  -2.160   0.361  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.503  -1.015   2.122  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.801  -0.491  -0.146  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.227  -0.562  -1.608  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.019  -0.081  -2.345  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.924   0.536  -1.278  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.418   1.749  -1.735  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.061  -0.316  -0.952  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.769  -0.811  -1.955  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.904  -1.662  -1.637  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.211  -2.654  -2.336  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.726  -1.347  -0.449  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.002  -0.728  -0.959  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.676   0.164   0.026  1.00  0.00           C  
HETATM   25  O7  UNL     1       7.246  -0.517   1.102  1.00  0.00           O  
HETATM   26  C19 UNL     1       5.795   1.256   0.529  1.00  0.00           C  
HETATM   27  O8  UNL     1       6.189   1.569   1.845  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.332   0.954   0.433  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.009  -0.500   0.563  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.387  -1.021   1.945  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.501  -0.684   0.403  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.731  -0.055   1.507  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.778   1.015   1.114  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.038   0.774  -0.111  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.780   2.025  -0.440  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.602  -0.955  -1.264  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.814  -1.342   0.058  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.231  -0.243  -1.364  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.419   1.239  -1.586  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.854   1.677  -0.506  1.00  0.00           H  
HETATM   41  H6  UNL     1      -7.159   2.319   1.007  1.00  0.00           H  
HETATM   42  H7  UNL     1      -8.448  -0.218   0.731  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.253  -0.156   2.142  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.248   1.282   1.992  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.965  -0.677   2.579  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.417  -1.576   1.133  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.390   0.262  -0.291  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.256   2.115   1.047  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.195  -2.038  -0.424  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.772  -2.741   1.241  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.613  -2.764  -0.095  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.769  -0.289   2.732  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.005  -1.313  -0.093  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.043   0.100  -1.872  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.477  -1.607  -1.897  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.527  -0.928  -2.834  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.243   0.695  -3.111  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.132   1.928  -2.675  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.517  -0.593  -3.000  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.001  -2.347   0.001  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.797  -0.127  -1.872  1.00  0.00           H  
HETATM   62  H27 UNL     1       6.674  -1.541  -1.269  1.00  0.00           H  
HETATM   63  H28 UNL     1       7.557   0.617  -0.520  1.00  0.00           H  
HETATM   64  H29 UNL     1       7.702  -1.315   0.722  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.998   2.182  -0.062  1.00  0.00           H  
HETATM   66  H31 UNL     1       7.181   1.443   1.850  1.00  0.00           H  
HETATM   67  H32 UNL     1       3.977   1.292  -0.567  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.808   1.532   1.194  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.024  -1.924   1.894  1.00  0.00           H  
HETATM   70  H35 UNL     1       4.924  -0.269   2.548  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.484  -1.317   2.521  1.00  0.00           H  
HETATM   72  H37 UNL     1       2.352  -1.802   0.480  1.00  0.00           H  
HETATM   73  H38 UNL     1       2.456   0.421   2.230  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.205  -0.821   2.149  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.172   1.284   2.002  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.394   1.940   0.907  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.746   1.868  -0.956  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.833   2.746   0.405  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.171   2.597  -1.207  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    6
CONECT    3   39
CONECT    4    5   40   41
CONECT    5   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   10   47
CONECT    9   48
CONECT   10   11   12   13
CONECT   11   49   50   51
CONECT   12   52
CONECT   13   14   34   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   18   34
CONECT   17   58
CONECT   18   19   19   31
CONECT   19   20   59
CONECT   20   21   21   22
CONECT   22   23   29   60
CONECT   23   24   61   62
CONECT   24   25   26   63
CONECT   25   64
CONECT   26   27   28   65
CONECT   27   66
CONECT   28   29   67   68
CONECT   29   30   31
CONECT   30   69   70   71
CONECT   31   32   72
CONECT   32   33   73   74
CONECT   33   34   75   76
CONECT   34   35
CONECT   35   77   78   79
END

HMDB0245570
     RDKit          3D
20,26-Dihydroxyecdysone
 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.4439   -0.5841   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0431    0.6345    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929    1.4621   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    1.3813    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    0.5954    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    0.2996    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.5397    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.1269    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    1.3256    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -0.7755    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -2.1596    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -1.0152    2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -0.4912   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -0.5623   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.0808   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5363   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.7489   -1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.3162   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.8108   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.6619   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -2.6544   -2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -1.3474   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -0.7279   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    0.1640    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.5168    1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    1.2563    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.5693    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    0.9537    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.5000    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -1.0213    1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.6836    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.0550    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    1.0146    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7737   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.0246   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.9548   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -1.3420    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314   -0.2434   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    1.2385   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    1.6768   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586    2.3187    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483   -0.2184    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -0.1557    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480    1.2821    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -0.6769    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -1.5758    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    0.2618   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    2.1148    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -2.0381   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -2.7413    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -2.7642   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.2885    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.3129   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    0.0999   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -1.6067   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -0.9279   -2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.6954   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.9284   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.5931   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -2.3470    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -0.1271   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -1.5408   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    0.6166   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022   -1.3147    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    2.1821   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    1.4431    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    1.2917   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    1.5324    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -1.9240    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -0.2692    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -1.3174    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.8017    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.4214    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.8210    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    1.2842    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    1.9399    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    1.8682   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    2.7462    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    2.5973   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 13  1  0
 34 16  1  0
 31 18  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₈

Average Molecular Weight

496.641

Monoisotopic Molecular Weight

496.303618377

IUPAC Name

4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3

InChI Key

RRCGNPRHZQPOOT-UHFFFAOYSA-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
26-hydroxysteroid
Ecdysteroid
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
2-hydroxysteroid
14-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-7-steroid
Fatty alcohol
Cyclohexenone
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Molting Hormone Biosynthesis (PathBank: SMP0121061)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.79	ALOGPS
logP	-0.44	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	158.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.42 m³·mol⁻¹	ChemAxon
Polarizability	54.21 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	242.175	30932474
DeepCCS	[M+Na]+	217.385	30932474
AllCCS	[M+H]+	218.5	32859911
AllCCS	[M+H-H2O]+	216.9	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.4	32859911
AllCCS	[M-H]-	218.3	32859911
AllCCS	[M+Na-2H]-	220.7	32859911
AllCCS	[M+HCOO]-	223.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20,26-Dihydroxyecdysone	CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4194.2	Standard polar	33892256
20,26-Dihydroxyecdysone	CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3635.8	Standard non polar	33892256
20,26-Dihydroxyecdysone	CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4380.5	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 - 20,26-Dihydroxyecdysone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-1051900000-69eed72f3c19a3a2ee33	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20,26-Dihydroxyecdysone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	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 - 20,26-Dihydroxyecdysone 10V, Positive-QTOF	splash10-03fr-0000900000-93fb61317f5379142576	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20,26-Dihydroxyecdysone 20V, Positive-QTOF	splash10-0r00-2900200000-dc0174583718bd04921a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20,26-Dihydroxyecdysone 40V, Positive-QTOF	splash10-0a4i-5509000000-9e8c29d647e9d61c80fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20,26-Dihydroxyecdysone 10V, Negative-QTOF	splash10-0002-0000900000-9863defda84a6c684301	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20,26-Dihydroxyecdysone 20V, Negative-QTOF	splash10-004j-0001900000-b253270025120fbb5b43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20,26-Dihydroxyecdysone 40V, Negative-QTOF	splash10-0002-0100900000-7d521da5e12d89ef5a4f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26503519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13470434

PDB ID

Not Available

ChEBI ID

182832

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 20,26-Dihydroxyecdysone (HMDB0245570)

MOL for HMDB0245570 (20,26-Dihydroxyecdysone)

3D MOL for HMDB0245570 (20,26-Dihydroxyecdysone)

3D SDF for HMDB0245570 (20,26-Dihydroxyecdysone)

3D-SDF for HMDB0245570 (20,26-Dihydroxyecdysone)

PDB for HMDB0245570 (20,26-Dihydroxyecdysone)

3D PDB for HMDB0245570 (20,26-Dihydroxyecdysone)

SMILES for HMDB0245570 (20,26-Dihydroxyecdysone)

INCHI for HMDB0245570 (20,26-Dihydroxyecdysone)

Structure for HMDB0245570 (20,26-Dihydroxyecdysone)

3D Structure for HMDB0245570 (20,26-Dihydroxyecdysone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra