Structure Database (LMSD)

Common Name
Suberosanone
Systematic Name
Synonyms
LM ID
LMPR0103790001
Formula
C15H24O
Exact Mass
Calculate m/z
220.182715
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

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

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

Other Databases

PubChem CID
42608197

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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