Structure Database (LMSD)

Common Name
Vernoglabrosterol A
Systematic Name
(24S,28S)-3β,16β,23R,24S,28S-pentahydroxy-5-α-stigmastan-7-one
Synonyms
LM ID
LMST01040307
Formula
C29H50O6
Exact Mass
Calculate m/z
494.360741
Sum Composition
ST 29:1;O6
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)
GLTFGOWLDGBXAH-WIMIACQGSA-N
InChi (Click to copy)
InChI=1S/C29H50O6/c1-15(2)29(35,17(4)30)24(34)11-16(3)26-23(33)14-21-25-20(8-10-28(21,26)6)27(5)9-7-19(31)12-18(27)13-22(25)32/h15-21,23-26,30-31,33-35H,7-14H2,1-6H3/t16-,17+,18-,19+,20+,21+,23+,24-,25-,26+,27+,28+,29+/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)C1

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 510.92
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.74
Molar Refractivity 136.82

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