LIPID MAPS

Structure Database (LMSD)

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Common Name

Sinulasterol C

Systematic Name

24-methylene-7β-acetoxy-cholest-5-en-3β-ol

Synonyms

7beta-acetoxyl-ergosta-5,24(28)-3β-ol

LM ID

LMST01031239

Formula

C₃₀H₄₈O₃

Exact Mass

Calculate m/z

456.360345

Sum Composition

ST 30:3;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GVTHEVPCTJNYEF-YVOWCIQISA-N

InChi (Click to copy)

InChI=1S/C30H48O3/c1-18(2)19(3)8-9-20(4)24-10-11-25-28-26(13-15-30(24,25)7)29(6)14-12-23(32)16-22(29)17-27(28)33-21(5)31/h17-18,20,23-28,32H,3,8-16H2,1-2,4-7H3/t20-,23+,24-,25+,26+,27+,28+,29+,30-/m1/s1

SMILES (Click to copy)

C1C[C@H](O)CC2=C[C@H](OC(C)=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sinularia depressa (#668409)

Anthozoa (#6101)

Sinulasterols A-C, three new bioactive oxygenated steroids from the South China Sea soft coral Sinularia depressa.,
Steroids, 2020

Pubmed ID: 32068075

Other Databases

PubChem CID

171121121

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 496.57

Topological Polar Surface Area 46.53

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 7.67

Molar Refractivity 135.54

Admin

Created at

7th Feb 2022

Updated at