Structure database (LMSD)

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LM IDLMST01060014
Common NameStoloniferone J
Systematic Name5α,6β,11α-trihydroxy-23-demethyl-gorgost-2-en-1-one
Synonyms-
Exact Mass
458.3396 (neutral)    Calculate m/z:
FormulaC29H46O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 29:3;O4
PubChem CID16733712
InChIKeyJYZSWLOOMLRWOG-QJOASFLFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29+/m1/s1
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SMILES
[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])[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 Atoms33Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
478.34Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.47Molar
Refractivity
130.67