Structure Database (LMSD)

Common Name
8,12-iso-iPF2alpha-VI
Systematic Name
5,9S,11R-trihydroxy-6E,14Z-prostadienoic acid-cyclo[8R,12S]
Synonyms
LM ID
LMFA03110354
Formula
Exact Mass
Calculate m/z
354.240626
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Quantitative high performance liquid chromatography/tandem mass spectrometric analysis of the four classes of F(2)-isoprostanes in human urine.,
Proc Natl Acad Sci U S A, 1999
Pubmed ID: 10557329

String Representations

InChiKey (Click to copy)
RZCPXIZGLPAGEV-DCOIXEBESA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1
SMILES (Click to copy)
C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O

Other Databases

CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 378.23
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.90
Molar Refractivity 99.68

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Created at
10th Dec 2024
Updated at
10th Dec 2024