Structure database (LMSD)

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LM IDLMST01010209
Common Name20-hydroxyecdysone (W)
Systematic Name2β,3β,14α,20,22R,25-hexahydroxy-5β-cholest-7-en-6-one
Synonyms20-Hydroxyecdysone; 20-OH ecdysone
Exact Mass
480.3087 (neutral)    Calculate m/z:
FormulaC27H44O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID5459840
KEGG IDC02633
HMDB IDHMDB0030180
CHEBI ID16587
CAYMAN ID16145
InChIKeyNKDFYOWSKOHCCO-YPVLXUMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
482.47Topological Polar
Surface Area
138.45Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
7
 logP3.57Molar
Refractivity
129.67