LIPID MAPS

Structure Database (LMSD)

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Common Name

Stoloniferone R

Systematic Name

3β,5α,6β,trihydroxy-11α-acetoxy-ergosta-22-en-1-one

Synonyms

LM ID

LMST01031325

Formula

C₃₀H₄₈O₆

Exact Mass

Calculate m/z

504.34509

Sum Composition

ST 30:3;O6

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Clavularia viridis (#153213)

Anthozoa (#6101)

New anti-inflammatory steroids from the Formosan soft coral Clavularia viridis.,
Steroids, 2008

Pubmed ID: 18291432

String Representations

InChiKey (Click to copy)

GHYBAFNICZBONQ-XEJDFZDXSA-N

InChi (Click to copy)

InChI=1S/C30H48O6/c1-16(2)17(3)8-9-18(4)22-10-11-23-21-13-26(34)30(35)14-20(32)12-25(33)29(30,7)27(21)24(36-19(5)31)15-28(22,23)6/h8-9,16-18,20-24,26-27,32,34-35H,10-15H2,1-7H3/b9-8+/t17-,18+,20-,21-,22+,23-,24+,26+,27+,28+,29+,30-/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

24865374

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 522.94

Topological Polar Surface Area 104.06

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 6

logP 5.44

Molar Refractivity 139.75

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Created at

9th Aug 2023

Updated at