Structure Database (LMSD)

H HO H H H OH H H
Common Name
6alpha-hydroxycampestanol
Systematic Name
campestan-3β,6α-diol
Synonyms
LM ID
LMST01030134
Formula
C28H50O2
Exact Mass
Calculate m/z
418.38108
Sum Composition
ST 28:0;O2
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)
XOCKKQKIUYNBRG-XYCVKZCMSA-N
InChi (Click to copy)
InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)C(C)C)CC[C@@]21[H])[H]

References

Other Databases

CHEBI ID
20761
PubChem CID
16061348

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.26
Molar Refractivity 126.04

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Created at
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Updated at
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