Structure Database (LMSD)

HO H H OH OH H HO H H H
Common Name
6-Deoxocastasterone
Systematic Name
campestan-2α,3α,22R,23R-tetrol
Synonyms
LM ID
LMST01030127
Formula
C28H50O4
Exact Mass
Calculate m/z
450.37091
Sum Composition
ST 28:0;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)
VXBLCLVRWCLEOX-BFYSZXNBSA-N
InChi (Click to copy)
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
SMILES (Click to copy)
[C@]12(CC[C@@]3([H])C[C@H](O)[C@H](O)C[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

HMDB ID
HMDB0033984
CHEBI ID
20712
PubChem CID
13870433

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 478.68
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.77
Molar Refractivity 129.84

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Created at
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Updated at
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