Structure Database (LMSD)

Common Name
Vernoglabroside A
Systematic Name
(24S,28S)-3β,6α,16β,23R,24S,28S-hexahydroxy-5-α-stigmastan-7-one 3-O-β-D-glucopyranoside
Synonyms
LM ID
LMST01040309
Formula
C35H60O12
Exact Mass
Calculate m/z
672.408481
Sum Composition
ST 29:1;O7;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)
QMGBNVAPZGGIKC-DNJDDZNTSA-N
InChi (Click to copy)
InChI=1S/C35H60O12/c1-15(2)35(45,17(4)37)24(39)11-16(3)26-22(38)13-20-25-19(8-10-34(20,26)6)33(5)9-7-18(12-21(33)27(40)29(25)42)46-32-31(44)30(43)28(41)23(14-36)47-32/h15-28,30-32,36-41,43-45H,7-14H2,1-6H3/t16-,17+,18+,19+,20+,21-,22+,23-,24-,25-,26+,27-,28-,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@H](O)[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 47
Rings 5
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 655.10
Topological Polar Surface Area 219.67
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 3.54
Molar Refractivity 174.41

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