Structure database (LMSD)

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LM IDLMST01060020
Common Name-
Systematic Name5β,6β-Epoxygorgostan-1α,3β,11α,12β-tetrol
Synonyms-
Exact Mass
490.3658 (neutral)    Calculate m/z:
FormulaC30H50O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 30:2;O5
PubChem CID-
InChIKeyZNZIZALIUCWDDC-JOXRXJOKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O5/c1-14(2)16(4)27(5)13-21(27)15(3)19-8-9-20-18-11-23-30(35-23)12-17(31)10-22(32)29(30,7)24(18)25(33)26(34)28(19,20)6/h14-26,31-34H,8-13H2,1-7H3/t15-,16+,17-,18-,19+,20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30+/m0/s1
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SMILES
[C@@H]1(O)[C@]2(C)[C@@]3([H])[C@H](O)[C@@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@H]3O[C@]32C[C@@H](O)C1
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StatusActive
ReferencesFour new polyoxygenated gorgosterols from the gorgonian Isis hippuris.
Nat Prod Res, 2011
DOI: 10.1080/14786419.2010.485303
PMID: 21409719
Calculated physicochemical properties (?):
 Heavy Atoms35Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
497.35Topological Polar
Surface Area
93.45Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.72Molar
Refractivity
137.34