Structure database (LMSD)

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LM IDLMST01060016
Common NameStoloniferone Q
Systematic Name6β,11α-dihydroxy-23-demethyl-gorgosta-2,4-dien-1-one
Synonyms-
Exact Mass
440.3290 (neutral)    Calculate m/z:
FormulaC29H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 29:4;O3
PubChem CID16731463
InChIKeyPHSZAZSSTVAOCG-LGVZSMBISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H44O3/c1-15(2)16(3)18-12-19(18)17(4)21-10-11-22-20-13-24(30)23-8-7-9-26(32)29(23,6)27(20)25(31)14-28(21,22)5/h7-9,15-22,24-25,27,30-31H,10-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,24-,25-,27-,28-,29-/m1/s1
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SMILES
[C@]12(C[C@@H](O)C3=CC=CC(=O)[C@]3(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]
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StatusActive
ReferencesMarine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
466.91Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.99Molar
Refractivity
128.67