In-Silico Structure Database (LMISSD)

Common Name
ent-7-epi-4-J4-NeuroP
Systematic Name
(R,E)-4-hydroxy-6-((1S,5R)-4-oxo-5-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopent-2-en-1-yl)hex-5-enoic acid
LM ID
LMFA04010460
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
358.214410
Formula
C22H30O4
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neuroprostanes [FA0401]

String Representations

InChiKey (Click to copy)
HRCBICHEJIPZRT-FLBFCONISA-N
InChi (Click to copy)
1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-20-18(13-16-21(20)24)12-14-19(23)15-17-22(25)26/h3-4,6-7,9-10,12-14,16,18-20,23H,2,5,8,11,15,17H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12+/t18-,19-,20+/m0/s1
SMILES (Click to copy)
CC/C=CC/C=CC/C=CC[C@@H]1[C@H](C=CC1=O)/C=C/[C@H](O)CCC(O)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 393.48
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.67
Molar Refractivity 105.22