Structure Database (LMSD)

Common Name
Plasmodiophorol B
Systematic Name
10-[(1S,3R,4R,6S,7S)-3-ethyl-6-hydroxy-2-oxabicyclo[2.2.1]hept-7-yl]dec-9Z-enoic acid
Synonyms
LM ID
LMFA02000387
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Comments
Submitted by A.N.Grechkin

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plasmodiophora brassicae (#37360)
Phytomyxea (#2779609)
Hydroperoxide bicyclase CYP50918A1 of Plasmodiophora brassicae (Rhizaria, SAR): detection of novel enzyme of oxylipin biosynthesis.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2021
Pubmed ID: 34450267

String Representations

InChiKey (Click to copy)
QVWADKXXJXPCDQ-RAETWKFMSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-16-14-12-15(19)18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15+,16-,18+/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\[C@H]1[C@]2([H])[C@@H](O[C@H]1[C@H](O)C2)CC)(=O)O

Other Databases

PubChem CID
168007597

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 325.12
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.39
Molar Refractivity 87.19

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Created at
19th Apr 2021
Updated at
28th Aug 2021