Structure Database (LMSD)

H H H HO H H H
Common Name
Calysterol
Systematic Name
23,28-cyclostigmasta-5,23(24)-dien-3β-ol
Synonyms
LM ID
LMST01110001
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Sum Composition
ST 29:3;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)
CPOLWWXFYSOOCH-YKCJVXPMSA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-19,21-22,24-26,30H,8-16H2,1-6H3/t18-,19-,21+,22+,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)CC5[C@@]([H])(C)C=5C(C)C)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)
Calysterol: A C29 cyclopropene-containing marine sterol from the sponge Calyx nicaensis,
Tetrahedron, 1975

Other Databases

PubChem CID
9547214

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 451.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 126.52

Admin

Created at
-
Updated at
7th Feb 2021