Structure Database (LMSD)

OH H OH OH HO O HO HO H H
Common Name
22-deoxy-20,21-dihydroxyecdysone
Systematic Name
2β,3β,14,20,21,25-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010186
Formula
C27H44O7
Exact Mass
Calculate m/z
480.308705
Sum Composition
ST 27:2;O7
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)
ICVFXEQYDYKIJU-VOCVGKOUSA-N
InChi (Click to copy)
InChI=1S/C27H44O7/c1-23(2,32)8-5-9-26(33,15-28)22-7-11-27(34)17-12-19(29)18-13-20(30)21(31)14-24(18,3)16(17)6-10-25(22,27)4/h12,16,18,20-22,28,30-34H,5-11,13-15H2,1-4H3/t16-,18-,20+,21-,22-,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)(CO)CCCC(O)(C)C)[H])=O

References

Other Databases

CHEBI ID
19804
PubChem CID
23657821

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
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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Created at
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Updated at
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