Structure Database (LMSD)

Common Name
Clavirolide B
Systematic Name
Synonyms
LM ID
LMPR0104240017
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
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)
ONFCMUHTPSEVNW-HINOFURSSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h5,13,17-18H,6-11H2,1-4H3/b12-5+/t13-,17-,18+,20-/m1/s1
SMILES (Click to copy)
C1CC2=C(C)C(=O)O[C@@H]3C[C@H](C)CC(=O)CC(C)=CC[C@@]1(C)[C@@]23[H]

Other Databases

PubChem CID
23426977

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 333.29
Topological Polar Surface Area 45.44
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 4.66
Molar Refractivity 90.32

Admin

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