Structure Database (LMSD)

OH H OH OH OH OH O HO HO H H
Common Name
20,26-dihydroxyecdysone
Systematic Name
ergosta-5,24(28)-diene-3β,20,26-triol
Synonyms
LM ID
LMST01010184
Formula
C27H44O8
Exact Mass
Calculate m/z
496.30362
Sum Composition
ST 27:2;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
RRCGNPRHZQPOOT-FFBSXHGNSA-N
InChi (Click to copy)
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/t15-,17-,19+,20-,21-,22+,23?,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@H](O)CCC(O)(CO)C)[H])=O

References

Other Databases

KEGG ID
C16500
CHEBI ID
19793
PubChem CID
21123946

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 491.26
Topological Polar Surface Area 158.68
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 8
logP 2.83
Molar Refractivity 131.58

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Created at
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Updated at
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