Structure Database (LMSD)

Common Name
Crannenol D
Systematic Name
Synonyms
LM ID
LMPR0103010037
Formula
C17H26O3
Exact Mass
Calculate m/z
278.188195
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)
KPLJEKBVCHDNKM-DTHCEVFGSA-N
InChi (Click to copy)
InChI=1S/C17H26O3/c1-5-14(2)8-6-9-15(3)10-7-11-17(12-18)13-20-16(4)19/h5,8-9,11,18H,1,6-7,10,12-13H2,2-4H3/b14-8-,15-9+,17-11+
SMILES (Click to copy)
C(=C/C/C=C(\C)/CC/C=C(\CO)/COC(=O)C)(/C=C)\C

Other Databases

PubChem CID
171119965

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 315.83
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.29
Molar Refractivity 84.34

Admin

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