Structure Database (LMSD)

Common Name
Kotschyanoside B
Systematic Name
3β,6α,16β,23β-tetrahydroxy-24β,28β-epoxy-17S-stigmasta-7-one
Synonyms
  • 24,28-epoxy-3,6,16,23-tetrahydroxystigmastan-7-one
LM ID
LMST01040295
Formula
C29H48O6
Exact Mass
Calculate m/z
492.34509
Sum Composition
ST 29:2;O6
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
Vernonia (#13753)
Magnoliopsida (#3398)
Polyoxygenated Stigmastane-Type Steroids from Vernonia kotschyana Sch. Bip. ex Walp. and Their Chemophenetic Significance.,
Molecules, 2023
Pubmed ID: 37446939

String Representations

InChiKey (Click to copy)
IZHOLTYATPRIHN-HTYFYSPDSA-N
InChi (Click to copy)
InChI=1S/C29H48O6/c1-14(2)29(16(4)35-29)22(32)11-15(3)24-21(31)13-19-23-18(8-10-28(19,24)6)27(5)9-7-17(30)12-20(27)25(33)26(23)34/h14-25,30-33H,7-13H2,1-6H3/t15-,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-,27-,28+,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2([H])[C@@H](O)C(=O)[C@@]3([H])[C@@]4([H])[C@@](C)([C@@]([C@H](C)C[C@H](O)[C@]5(O[C@@H]5C)C(C)C)([H])[C@@H](O)C4)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171117824

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 498.56
Topological Polar Surface Area 110.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.05
Molar Refractivity 135.37

Admin

Created at
21st Dec 2023
Updated at
21st Dec 2023