LIPID MAPS

Structure Database (LMSD)

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Common Name

Stoloniferone N

Systematic Name

3β,11α-dihydroxy-5β,6β-epoxy-ergostan-1-one

Synonyms

LM ID

LMST01031099

Formula

C₂₈H₄₆O₄

Exact Mass

Calculate m/z

446.339611

Sum Composition

ST 28:2;O4

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 cytotoxic steroids from the soft coral Clavularia viridis.,
Steroids, 2007

Pubmed ID: 17485104

DOI: 10.1016/j.steroids.2007.03.010

String Representations

InChiKey (Click to copy)

GLJKDOOTTFSYAH-NZBAGNKWSA-N

InChi (Click to copy)

InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h15-22,24-25,29-30H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1

SMILES (Click to copy)

[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC(=O)[C@]4(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@H](C)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID

178555

PubChem CID

16733716

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 5

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 463.68

Topological Polar Surface Area 70.06

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 6.14

Molar Refractivity 126.95

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