Structure Database (LMSD)

Common Name
24(28)-dehydroaplysterol
Systematic Name
(25S)-24-methylene,26-methylcholest-5-en-3β-ol
Synonyms
LM ID
LMST01031034
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Jaspis (#1336932)
Demospongiae (#6042)
Biosynthetic studies of marine lipids. 14. 24(28)-Dehydroaplysterol and other sponge sterols from Jaspis stellifera,
J Org Chem, 1988

String Representations

InChiKey (Click to copy)
CSTHWUUMHMZMTM-KICXVOJJSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19,21,23-27,30H,3,7-9,11-18H2,1-2,4-6H3/t19-,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)[C@]([H])(CC)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
14102023

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 128.70

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Created at
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Updated at
28th Jan 2022