LIPID MAPS

Structure Database (LMSD)

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Common Name

Kotschyanoside D

Systematic Name

6α,16β,23β-trihydroxy-24β,28β-epoxy-17S-stigmasta-7-one 3β-O-β-D-glucopyranoside

Synonyms

24,28-epoxy-3,6,16,23-tetrahydroxystigmastan-7-one 3-O-beta-D-glucopyranoside

LM ID

LMST01040297

Formula

C₃₅H₅₈O₁₁

Exact Mass

Calculate m/z

654.397915

Sum Composition

ST 29:2;O6;Hex

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PMPZWMLJIOVXJA-QXEURWOISA-N

InChi (Click to copy)

InChI=1S/C35H58O11/c1-15(2)35(17(4)46-35)24(38)11-16(3)26-22(37)13-20-25-19(8-10-34(20,26)6)33(5)9-7-18(12-21(33)27(39)29(25)41)44-32-31(43)30(42)28(40)23(14-36)45-32/h15-28,30-32,36-40,42-43H,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)

C1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)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

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

Other Databases

PubChem CID

171117826

Calculated Physicochemical Properties

Heavy Atoms 46

Rings 6

Aromatic Rings

Rotatable Bonds 8

Van der Waals Molecular Volume 633.95

Topological Polar Surface Area 191.74

Hydrogen Bond Donors 7

Hydrogen Bond Acceptors 11

logP 4.59

Molar Refractivity 171.05

Admin

Created at

21st Dec 2023

Updated at