Structure Database (LMSD)

Common Name
Sarcophytrol J
Systematic Name
Synonyms
LM ID
LMPR01040117
Status
Active
Exact Mass
Calculate m/z
322.250795
Formula
C20H34O3
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

String Representations

InChiKey (Click to copy)
DDUWQTPSMMTVDA-XNALIPRVSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-16-8-6-9-17(2)11-13-20(23,18(3,4)21)15-14-19(5,22)12-7-10-16/h9-10,14-15,21-23H,6-8,11-13H2,1-5H3/b15-14+,16-10+,17-9+/t19-,20+/m1/s1
SMILES (Click to copy)
C1[C@](O)(C(O)(C)C)CCC(C)=CCCC(C)=CCC[C@@](C)(O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton trocheliophorum (#205097)
Anthozoa (#6101)
Further new cembranoids from the South China Sea soft coral Sarcophyton trocheliophorum.,
Fitoterapia, 2021
Pubmed ID: 33819542

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 360.65
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.90
Molar Refractivity 97.76

Admin

Created at
13th Apr 2021
Updated at
13th Apr 2021