Structure Database (LMSD)

Common Name
Crannenol B
Systematic Name
Synonyms
LM ID
LMPR0103010035
Formula
C17H26O2
Exact Mass
Calculate m/z
262.19328
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Acyclic farnesane sesquiterpenoids [PR010301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acanella arbuscula (#44213)
Anthozoa (#6101)
Crannenols A-D, Sesquiterpenoids from the Irish Deep-Sea Soft Coral Acanella arbuscula.,
J Nat Prod, 2022
Pubmed ID: 36122192

String Representations

InChiKey (Click to copy)
CVZSGAMDFIAZKB-LANRBNROSA-N
InChi (Click to copy)
InChI=1S/C17H26O2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-19-17(5)18/h6,9-10,12H,1,7-8,11,13H2,2-5H3/b14-9-,15-10+,16-12-
SMILES (Click to copy)
C(=C/C/C=C(\C)/CC/C=C(\COC(=O)C)/C)(/C=C)\C

Other Databases

PubChem CID
171119963

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 307.04
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 5.03
Molar Refractivity 82.44

Admin

Created at
3rd Oct 2022
Updated at
3rd Oct 2022