In-Silico Structure Database (LMISSD)

Common Name
ent-10-F4c-NeuroP
Systematic Name
(R,4Z,7Z,11E)-12-((1S,2R,3S,5R)-3,5-dihydroxy-2-((Z)-pent-2-en-1-yl)cyclopentyl)-10-hydroxydodeca-4,7,11-trienoic acid
LM ID
LMFA04010046
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
378.240625
Formula
C22H34O5
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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)
JXCVDPPSQVTMJG-CQXGFYOTSA-N
InChi (Click to copy)
1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20+,21-/m1/s1
SMILES (Click to copy)
CC/C=CC[C@@H]1[C@H](/C=C/[C@H](O)C/C=CC/C=CCCC(O)=O)[C@H](O)C[C@@H]1O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 108.73