Structure Database (LMSD)

Common Name
Verboncin B
Systematic Name
3β,4β, 22α-trihydroxy-7β-methoxy-24β-ethyl-cholest-5-ene
Synonyms
  • 3beta,4beta,22R-trihydroxy-7beta-methoxy-sitosterol
LM ID
LMST01040302
Formula
C30H52O4
Exact Mass
Calculate m/z
476.38656
Sum Composition
ST 30:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Verbena bonariensis (#28516)
Magnoliopsida (#3398)
Two new compounds from Verbena bonariensis.,
J Asian Nat Prod Res, 2023
Pubmed ID: 36272136

String Representations

InChiKey (Click to copy)
ZWFWYLBWXQYBKB-JIDZUTEWSA-N
InChi (Click to copy)
InChI=1S/C30H52O4/c1-8-19(17(2)3)15-25(32)18(4)20-9-10-21-27-22(11-13-29(20,21)5)30(6)14-12-24(31)28(33)23(30)16-26(27)34-7/h16-22,24-28,31-33H,8-15H2,1-7H3/t18-,19+,20+,21-,22-,24-,25+,26-,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)[C@H](O)C2=C[C@H](OC)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@H](O)C[C@@H](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 510.64
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.74
Molar Refractivity 139.22

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Created at
7th Aug 2024
Updated at
8th Aug 2024