Structure Database (LMSD)

Common Name
Plasmodiophorol C
Systematic Name
10-{(1S,2S,3S,5R)-2,3-dihydroxy-5-[(1S)-1-hydroxypropyl]cyclopentyl}dec-9Z-enoic acid
Synonyms
LM ID
LMFA02000388
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
Status
Active
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)
QFAVOSCGUOCENL-FNIQTPRVSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-15(19)14-12-16(20)18(23)13(14)10-8-6-4-3-5-7-9-11-17(21)22/h8,10,13-16,18-20,23H,2-7,9,11-12H2,1H3,(H,21,22)/b10-8-/t13-,14+,15-,16+,18+/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\[C@H]1[C@]([H])([C@@H](O)CC)C[C@@H](O)[C@@H]1O)(=O)O

Other Databases

PubChem CID
168007617

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.35
Molar Refractivity 90.54

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