Structure Database (LMSD)

H H H H H HO OH OH H
Systematic Name
5α-ergost-22E-en-3α,12α,16α-triol
Synonyms
LM ID
LMST01031088
Formula
C28H48O3
Exact Mass
Calculate m/z
432.360345
Sum Composition
ST 28:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
NJXFGFILMQEWFG-IIUCPLJKSA-N
InChi (Click to copy)
InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h7-8,16-26,29-31H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@H](O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@H](O)C1

References

Reference
Marine 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

Other Databases

CHEBI ID
186651
PubChem CID
25208132

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 467.25
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.29
Molar Refractivity 127.85

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Updated at
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