Structure Database (LMSD)

Common Name
Clavurol E
Systematic Name
Synonyms
LM ID
LMPR0104240010
Formula
C20H32O
Exact Mass
Calculate m/z
288.245315
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Dolabellane and modified dolabellane diterpenoids [PR010424]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Dolabellane Diterpenoids from the Xisha Soft Coral Clavularia viridis.,
ACS Omega, 2022
Pubmed ID: 35097299

String Representations

InChiKey (Click to copy)
BMHQJVYZVPFGDX-NDNTUKDLSA-N
InChi (Click to copy)
InChI=1S/C20H32O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)13-18(21)19(17)20/h8,10,14,18-19,21H,3,6-7,9,11-13H2,1-2,4-5H3/b16-8+/t18-,19+,20-/m1/s1
SMILES (Click to copy)
C1C=C(C(C)C)[C@@]2([H])[C@H](O)CC(C)=CCCC(=C)CC[C@]12C

Other Databases

PubChem CID
171119636

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 330.71
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.71
Molar Refractivity 91.64

Admin

Created at
6th Feb 2022
Updated at
6th Feb 2022