Structure Database (LMSD)

Common Name
15-epi-15-F2t-IsoP
Systematic Name
9S,11R,15R-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms
  • (9S,11R,15R)-15-F2-IsoP[8S,12R]
LM ID
LMFA03110030
Formula
C20H34O5
Exact Mass
Calculate m/z
354.240625
Sum Composition
FA 20:3;O3
Status
Active (generated by computational methods)
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View ion mobility data

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
PXGPLTODNUVGFL-PGWUFSIFSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)(=O)O

Other Databases

CHEBI ID
165290
PubChem CID
35022907
Cayman ID
16395

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
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Updated at
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