Structure Database (LMSD)

H OH O O
Common Name
(-)-Merulidial
Systematic Name
Synonyms
LM ID
LMPR0103620001
Formula
C15H20O3
Exact Mass
Calculate m/z
248.141245
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Isolactarane, merulane, lactarane and marasmane sesquiterpenoids [PR010362]

String Representations

InChiKey (Click to copy)
NFLNZGQBGCPDMT-WCUVEOEZSA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3/t10-,12+,14+,15+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@]1(C=O)C(C=O)=C1CC(C)(C)C[C@@]1([H])[C@@H]2O

References

Other Databases

CHEBI ID
187744
PubChem CID
115072

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 249.43
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.17
Molar Refractivity 67.33

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Updated at
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