Structure Database (LMSD)

Common Name
Suberosanone
Systematic Name
Synonyms
LM ID
LMPR0103790001
Status
Active
Exact Mass
Calculate m/z
220.182715
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)
KHINYKJYBNWSSP-XPWNBWMWSA-N
InChi (Click to copy)
InChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,15?/m1/s1
SMILES (Click to copy)
C1[C@@]2([H])C(C)(C)CC3([C@H](C)C(=O)C[C@@]32[H])[C@H](C)C1

References

Reference
Fraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2000, 17, 483-504.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
New cytotoxic sesquiterpenes from the gorgonian Isis hippuris.,
J Nat Prod, 2000
Pubmed ID: 11141096

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 237.13
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.67
Molar Refractivity 65.00

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Updated at
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