Structure Database (LMSD)

HO H H H O OH H H
Common Name
Verrucorosteroid E
Systematic Name
24-methyl-furost-5-en-3β,23S-diol
Synonyms
LM ID
LMST01070026
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
Sum Composition
ST 28:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furostanols and derivatives [ST0107]

String Representations

InChiKey (Click to copy)
KJXSPDIJSWUDLG-BUKIVYAESA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-15(2)16(3)25(30)26-17(4)24-23(31-26)14-22-20-8-7-18-13-19(29)9-11-27(18,5)21(20)10-12-28(22,24)6/h7,15-17,19-26,29-30H,8-14H2,1-6H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])C[C@@H]5O[C@@]([H])([C@@H](O)C(C)C(C)C)[C@@H](C)[C@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Verrucella (#361134)
Anthozoa (#6101)
Cytotoxic steroids from the Vietnamese gorgonian Verrucella corona.,
Steroids, 2018
Pubmed ID: 30018002

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 454.89
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.74
Molar Refractivity 126.46

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Created at
8th Feb 2022
Updated at
8th Feb 2022