Structure Database (LMSD)

OH H OH OH O O HO H H
Common Name
2-dehydroecdysone
Systematic Name
(22R)-3β,14,22,25-tetrahydroxy-5β-cholest-7-ene-2,6-dione
Synonyms
LM ID
LMST01010180
Formula
C27H42O6
Exact Mass
Calculate m/z
462.29814
Sum Composition
ST 27:3;O6
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)
YFZGVPBGGOOZPB-SVINYHLRSA-N
InChi (Click to copy)
InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)C(=O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)[C@H](O)CCC(O)(C)C)[H])=O

References

Other Databases

CHEBI ID
19544
PubChem CID
15942887

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 471.04
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 126.19

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Created at
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Updated at
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