Structure Database (LMSD)

Common Name
20-hydroxyecdysone
Systematic Name
2β,3β,14α,20,22R,25-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
  • 20-Hydroxyecdysone
  • 20-OH ecdysone
LM ID
LMST01010209
Status
Active
Exact Mass
Calculate m/z
480.308705
Formula
C27H44O7
Abbrev
ST 27:2;O7
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
NKDFYOWSKOHCCO-YPVLXUMRSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(O)(C)C)C)([H])[C@]21C

References

Other Databases

Wikipedia
20-hydroxyecdysone
KEGG ID
C02633
HMDB ID
HMDB0030180
CHEBI ID
16587
PubChem CID
5459840
Cayman ID
16145

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 482.47
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.57
Molar Refractivity 129.67

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Updated at
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