Structure Database (LMSD)

Common Name
Clavirolide I
Systematic Name
Synonyms
LM ID
LMPR0104240015
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)
XCYXHJGOKOCTHQ-HPUSYDDDSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-12-5-6-16-20(4,23-16)11-15-17-14(13(2)18(21)22-15)8-10-19(17,3)9-7-12/h15-17H,1,5-11H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1
SMILES (Click to copy)
C1CC2=C(C)C(=O)O[C@@H]3C[C@]4(O[C@]4([H])CCC(=C)CC[C@@]1(C)[C@@]23[H])C

Other Databases

PubChem CID
171119625

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 323.57
Topological Polar Surface Area 40.90
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 5.18
Molar Refractivity 90.45

Admin

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