In-Silico Structure Database (LMISSD)

Common Name
10-epi-7-J4-NeuroP
Systematic Name
(S,4Z,8E)-7-hydroxy-9-((1R,5S)-5-((2Z,5Z)-octa-2,5-dien-1-yl)-4-oxocyclopent-2-en-1-yl)nona-4,8-dienoic acid
LM ID
LMFA04010473
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)
MXOPSUCJZLSXRJ-XUFHQPKKSA-N
InChi (Click to copy)
1S/C22H30O4/c1-2-3-4-5-6-9-12-20-18(15-17-21(20)24)14-16-19(23)11-8-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-7-,9-6-,16-14+/t18-,19+,20+/m1/s1
SMILES (Click to copy)
CC/C=CC/C=CC[C@@H]1[C@H](C=CC1=O)/C=C/[C@H](O)C/C=CCCC(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