Structure Database (LMSD)

Common Name
22-oxo-20-hydroxyecdysone
Systematic Name
2β,3β,14α,20,25-pentahydroxy-5β-cholest-7-en-6,22-dione
Synonyms
LM ID
LMST01010613
Formula
Exact Mass
Calculate m/z
478.293055
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Serratula tinctoria (#65004)
Magnoliopsida (#3398)
New Ecdysteroids from Serratula tinctoria.,
Planta Med, 1992
Pubmed ID: 17226485

String Representations

InChiKey (Click to copy)
IILSBUXFTVZCJS-DPROJNMLSA-N
InChi (Click to copy)
InChI=1S/C27H42O7/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/h12,15,17,19-21,29-30,32-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)C(=O)CCC(O)(C)C)[H])=O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 479.83
Topological Polar Surface Area 135.29
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 128.16

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Created at
10th Jan 2024
Updated at
10th Jan 2024