Structure Database (LMSD)

Common Name
Patulolide B
Systematic Name
4-oxo-2Z-dodecen-11R-olide
Synonyms
LM ID
LMFA07040123
Formula
C12H18O3
Exact Mass
Calculate m/z
210.125595
Sum Composition
FA 12:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Penicillium urticae (#29844)
Eurotiomycetes (#147545)
New macrolides from Penicillium urticae mutant S11R59.,
J Antibiot (Tokyo), 1986
Pubmed ID: 3733512

String Representations

InChiKey (Click to copy)
XETYGXGLGYXEIT-HSTULFTRSA-N
InChi (Click to copy)
InChI=1S/C12H18O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-10H,2-7H2,1H3/b9-8-/t10-/m1/s1
SMILES (Click to copy)
C1(O[C@H](C)CCCCCCC(=O)C=C1)=O

Other Databases

PubChem CID
6444101

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 222.25
Topological Polar Surface Area 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.68
Molar Refractivity 57.91

Admin

Created at
22nd Jun 2020
Updated at
22nd Jun 2020