Structure Database (LMSD)

Common Name
Modiolide A
Systematic Name
4R,7S,dihydroxy-2Z,5E-decadien-9R-olide
Synonyms
LM ID
LMFA07040142
Formula
C10H14O4
Exact Mass
Calculate m/z
198.08921
Sum Composition
FA 10:3;O2
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
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)
MKPZLFSGCUYQEY-JKPBTABPSA-N
InChi (Click to copy)
InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2+,5-4-/t7-,8-,9-/m1/s1
SMILES (Click to copy)
C1(=O)C=C[C@H](O)C=C[C@@H](O)C[C@@H](C)O1

Other Databases

CHEBI ID
190592
PubChem CID
643697

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 196.44
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 1.02
Molar Refractivity 52.00

Admin

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