Structure Database (LMSD)

Common Name
22-hydroxyclerosterol
Systematic Name
Poriferasta-5,25-dien-3β,22-ol
Synonyms
LM ID
LMST01040283
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Allexis cauliflora (#317448)
Magnoliopsida (#3398)
Antitrypanosomal and cytotoxic activities of 22-Hydroxyclerosterol, a new sterol from Allexis cauliflora (Violaceae).,
Sci Pharm, 2011
Pubmed ID: 21617778

String Representations

InChiKey (Click to copy)
RCCAVDWSAAMGOP-FIVAUHATSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,19-20,22-27,30-31H,2,7,9-17H2,1,3-6H3/t19-,20-,22-,23-,24+,25-,26-,27?,28-,29+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)C[C@H](CC)C(C)=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
171118843

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 473.12
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 130.61

Admin

Created at
28th Jan 2022
Updated at
28th Jan 2022