Structure Database (LMSD)

Common Name
Vernoglabroside B
Systematic Name
(24S,28S)-3β,16β,23R,24S,28S-pentahydroxy-5-α-stigmastan-7-one 3-O-β-D-glucopyranoside
Synonyms
LM ID
LMST01040310
Formula
C35H60O11
Exact Mass
Calculate m/z
656.413566
Sum Composition
ST 29:1;O6;Hex
Status
Curated
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
Linzia glabra (#82756)
Magnoliopsida (#3398)
Polyoxygenated Stigmastane-Type Steroids from the Whole Plant of <i>Vernonia glabra</i> (Steetz) Vatke (Asteraceae) and Their Antibacterial and Antioxidant Activities.,
J Nat Prod, 2025
Pubmed ID: 40630019

String Representations

InChiKey (Click to copy)
UQNGJVNZSGKWRD-FOVUFJSASA-N
InChi (Click to copy)
InChI=1S/C35H60O11/c1-16(2)35(44,18(4)37)26(40)11-17(3)28-24(39)14-22-27-21(8-10-34(22,28)6)33(5)9-7-20(12-19(33)13-23(27)38)45-32-31(43)30(42)29(41)25(15-36)46-32/h16-22,24-32,36-37,39-44H,7-15H2,1-6H3/t17-,18+,19-,20+,21+,22+,24+,25-,26-,27-,28+,29-,30+,31-,32-,33+,34+,35+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]([C@H](C)C[C@@H](O)[C@@](O)([C@@H](O)C)C(C)C)([H])[C@@H](O)C[C@@]4([H])[C@]3([H])C(=O)C[C@@]2([H])C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 646.31
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 4.28
Molar Refractivity 172.50

Admin

Created at
11th Jul 2025
Updated at
11th Jul 2025