Structure database (LMSD)

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LM IDLMST01060007
Common Name23-demethylgorgosterol
Systematic Name23-demethylgorgost-5-en-3β-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 29:2;O
PubChem CID52931414
InChIKeyCMQUZVIEHACIBO-GELRKQERSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h7,17-19,21-27,30H,8-16H2,1-6H3/t18-,19-,21+,22+,23-,24-,25-,26+,27+,28+,29-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@@H]5[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
454.61Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.78Molar
Refractivity
126.47