LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Ergosta-5,25-diene-3β,20,24S,28-tetrol

Synonyms

LM ID

LMST01031259

Formula

C₂₈H₄₆O₄

Exact Mass

Calculate m/z

446.33961

Sum Composition

ST 28:2;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CZCNZAJJLQJYQR-CDZSUCCGSA-N

InChi (Click to copy)

InChI=1S/C28H46O4/c1-18(2)28(32,17-29)15-14-27(5,31)24-9-8-22-21-7-6-19-16-20(30)10-12-25(19,3)23(21)11-13-26(22,24)4/h6,20-24,29-32H,1,7-17H2,2-5H3/t20-,21-,22-,23-,24-,25-,26-,27-,28+/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](O)(C)CC[C@@](O)(CO)C(C)=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Sinularia (#2619369)

Anthozoa (#6101)

New cytotoxic ergostane-type sterols from the Chinese soft coral Sinularia sp.,
Steroids, 2019

Pubmed ID: 31202682

Other Databases

PubChem CID

171118643

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 473.40

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.90

Molar Refractivity 129.93

Admin

Created at

7th Feb 2022

Updated at