Structure Database (LMSD)

Common Name
Stoloniferone M
Systematic Name
3β,11α-dihydroxy-5β,6β-epoxy-23-demethyl-gorgostan-1-one
Synonyms
LM ID
LMST01060015
Formula
C29H46O4
Exact Mass
Calculate m/z
458.339611
Sum Composition
ST 29:3;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

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

String Representations

InChiKey (Click to copy)
NHJWQKUVNWORED-UVOAWXSQSA-N
InChi (Click to copy)
InChI=1S/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/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])[C@H]3C[C@@H]3[C@H](C)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
185733
PubChem CID
16733715

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 468.62
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.00
Molar Refractivity 129.31

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Updated at
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