LIPID MAPS

Structure Database (LMSD)

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Common Name

Stoloniferone K

Systematic Name

5α,6β,11α-trihydroxy-ergost-2-en-1-one

Synonyms

LM ID

LMST01031097

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

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

LHCJUGVREBOUPD-AVSXZLHXSA-N

InChi (Click to copy)

InChI=1S/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28-/m0/s1

SMILES (Click to copy)

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

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

Other Databases

CHEBI ID

178554

PubChem CID

16733713

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 473.40

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 5.61

Molar Refractivity 128.31

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