Structure Database (LMSD)

Common Name
Vernoglabrosterol B
Systematic Name
(24S,28S)-3β,6α,16β,23R,24S,28S-hexahydroxy-5-α-stigmastan-7-one
Synonyms
LM ID
LMST01040308
Formula
C29H50O7
Exact Mass
Calculate m/z
510.355656
Sum Composition
ST 29:1;O7
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)
SOTPNHLSAYTSKW-SZRYEBKDSA-N
InChi (Click to copy)
InChI=1S/C29H50O7/c1-14(2)29(36,16(4)30)22(33)11-15(3)24-21(32)13-19-23-18(8-10-28(19,24)6)27(5)9-7-17(31)12-20(27)25(34)26(23)35/h14-25,30-34,36H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22-,23-,24+,25-,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@H](O)[C@@]2([H])C[C@@H](O)C1

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 519.71
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 4.00
Molar Refractivity 138.72

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