LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

3beta,4beta-dihydroxyergosta-23-one

Systematic Name

3β,4β-dihydroxyergosta-23-one

Synonyms

LM ID

LMST01031161

Formula

C₂₈H₄₆O₃

Exact Mass

Calculate m/z

430.344695

Sum Composition

ST 28:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Dysoxylum binectariferum (#693285)

Magnoliopsida (#3398)

Cytotoxic steroids from the leaves of Dysoxylum binectariferum.,
Steroids, 2014

Pubmed ID: 24811265

String Representations

InChiKey (Click to copy)

FGUXDKNFOGAADF-IHICZWASSA-N

InChi (Click to copy)

InChI=1S/C28H46O3/c1-16(2)18(4)25(30)15-17(3)20-9-10-21-19-7-8-23-26(31)24(29)12-14-28(23,6)22(19)11-13-27(20,21)5/h8,16-22,24,26,29,31H,7,9-15H2,1-6H3/t17-,18+,19+,20-,21+,22+,24+,26-,27-,28-/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3[C@@H](O)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC(=O)[C@@H](C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID

171119006

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 464.61

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 6.36

Molar Refractivity 126.40

Admin

Created at

25th Dec 2020

Updated at