Structure Database (LMSD)

HO H H OH OH H O H H H
Common Name
Teasterone
Systematic Name
6-oxo-5α-campestan-3β,22R,23R-triol
Synonyms
LM ID
LMST01030121
Formula
C28H48O4
Exact Mass
Calculate m/z
448.35526
Sum Composition
ST 28:1;O4
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)
SBSXXCCMIWEPEE-GZKYLSGOSA-N
InChi (Click to copy)
InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@]21[H])[H]

References

Other Databases

CHEBI ID
26863
PubChem CID
13475125

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 476.04
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.69
Molar Refractivity 128.33

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Created at
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Updated at
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