Structure Database (LMSD)

Common Name
12-Hydroxy-chiloscyphone
Systematic Name
Synonyms
LM ID
LMPR0103260001
Formula
C15H22O2
Exact Mass
Calculate m/z
234.16198
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
Chiloscyphus (#70556)
Jungermanniopsida (#186771)
Natural sesquiterpenoids,
Nat Prod Rep, 1999

String Representations

InChiKey (Click to copy)
NEUJHRQRRDXWQD-NJZAAPMLSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1
SMILES (Click to copy)
C1C=C2CC[C@H](C(=O)C(CO)=C)[C@]2(C)[C@@H](C)C1

Other Databases

CHEBI ID
196150
PubChem CID
10243131

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 253.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.16
Molar Refractivity 69.03

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Updated at
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