Structure database (LMSD)

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LM IDLMST01031063
Common NameXeniasterol-b
Systematic Name7β-acetoxy-ergost-22E-en-3β,5α,6β-triol
Synonyms-
Exact Mass
490.3658 (neutral)    Calculate m/z:
FormulaC30H50O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 30:2;O5
PubChem CID21636156
InChIKeyYQEBNQBWFBVVNB-WFRMYLOFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h8-9,17-19,21-27,32-34H,10-16H2,1-7H3/b9-8+/t18-,19+,21-,22+,23-,24-,25-,26+,27+,28+,29+,30-/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@@H](OC(C)=O)[C@@H](O)[C@@]2(O)C[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 Atoms35Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
516.79Topological Polar
Surface Area
86.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP6.26Molar
Refractivity
139.36