Structure Database (LMSD)

Common Name
ent-8,15-diepi-15-D2t-IsoP
Systematic Name
11-oxo-9R,15S-dihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12S]
Synonyms
  • (9R,15S)-15-D2-IsoP[8S,12S]
LM ID
LMFA03110130
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Sum Composition
FA 20:4;O3
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
BHMBVRSPMRCCGG-UHHGALCXSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@@H](O)CCCCC)(=O)O

Other Databases

PubChem CID
53477469

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.82
Molar Refractivity 98.17

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Created at
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Updated at
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