Structure Database (LMSD)

Common Name
Zoanthusterone
Systematic Name
1β,2β,3β,14α,20R,22R-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010429
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

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zoanthus (#105401)
Anthozoa (#6101)
Ecdysones from Zoanthus spp. with inhibitory activity against dengue virus 2.,
Bioorg Med Chem Lett, 2016
Pubmed ID: 26988299

String Representations

InChiKey (Click to copy)
IWDRHBXSOJSTLO-QEKQCLLNSA-N
InChi (Click to copy)
InChI=1S/C27H44O7/c1-14(2)6-7-21(30)26(5,33)20-9-11-27(34)16-12-18(28)17-13-19(29)22(31)23(32)25(17,4)15(16)8-10-24(20,27)3/h12,14-15,17,19-23,29-34H,6-11,13H2,1-5H3/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@@H](O)[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)CCC(C)C)[H])=O

Other Databases

PubChem CID
11070877

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 3.43
Molar Refractivity 129.60

Admin

Created at
30th Nov 2020
Updated at
30th Nov 2020