Structure Database (LMSD)

Common Name
Modiolide B
Systematic Name
4R-hydroxy-2Z,5E-decadien-9R-olide
Synonyms
LM ID
LMFA07040143
Formula
C10H14O3
Exact Mass
Calculate m/z
182.094295
Sum Composition
FA 10:3;O
Status
Curated
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
Paraphaeosphaeria sp. N119 (#214656)
Dothideomycetes (#147541)
Modiolides A and B, two new 10-membered macrolides from a marine-derived fungus.,
J Nat Prod, 2003
Pubmed ID: 12662103

String Representations

InChiKey (Click to copy)
DNUDFISZTSNQPJ-ZWPSSFCZSA-N
InChi (Click to copy)
InChI=1S/C10H14O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h3,5-9,11H,2,4H2,1H3/b5-3+,7-6-/t8-,9-/m1/s1
SMILES (Click to copy)
C1(=O)C=C[C@H](O)C=CCC[C@@H](C)O1

Other Databases

PubChem CID
11745259

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 187.65
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.76
Molar Refractivity 50.10

Admin

Created at
20th Nov 2020
Updated at
20th Nov 2020