Structure Database (LMSD)

Common Name
Sarcophytrol J
Systematic Name
Synonyms
LM ID
LMPR01040117
Formula
Exact Mass
Calculate m/z
322.250795
Status
Active

Classification

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

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

Other Databases

PubChem CID

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