Structure Database (LMSD)

Common Name
Sinulobatin B
Systematic Name
Synonyms
LM ID
LMPR0104410002
Status
Active
Exact Mass
Calculate m/z
284.214015
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CLCADWBFWGLAJS-QGULPLLQSA-N
InChi (Click to copy)
InChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1
SMILES (Click to copy)
[C@H]1(C)[C@]2([H])CC([H])[C@@H](C)C3=C2[C@]([H])(C(=C)CC3)[C@@H](/C=C(\C)/C)C1=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia nanolobata (#668468)
Anthozoa (#6101)
Diterpenoids,
Nat Prod Rep, 1999

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 315.71
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.10
Molar Refractivity 87.87

Admin

Created at
-
Updated at
23rd Jul 2021