Structure Database (LMSD)

H H H HO H H H H
Common Name
Nicasterol
Systematic Name
(24S)-23S,25-cyclostigmast-5-en-3β-ol
Synonyms
LM ID
LMST01110013
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Calysterols and cyclopropyl sidechain derivatives [ST0111]

String Representations

InChiKey (Click to copy)
HRNVWBIKQMSFHI-XWFIMXOTSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-22-26(27(22,3)4)16-18(2)23-10-11-24-21-9-8-19-17-20(30)12-14-28(19,5)25(21)13-15-29(23,24)6/h8,18,20-26,30H,7,9-17H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@]5([H])C(C)(C)[C@@]5([H])CC)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Calyx nicaeensis (#2025859)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
14680447

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 454.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.92
Molar Refractivity 126.54

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Created at
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Updated at
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