Structure Database (LMSD)

Common Name
16-epi-16-D1t-PhytoP
Systematic Name
8-((1S,2R,5S)-5-hydroxy-2-((R,E)-3-hydroxypent-1-en-1-yl)-3-oxocyclopentyl)octanoic acid
Synonyms
  • (10S,16R)-16-D1-PhytoP[9S,13R]
LM ID
LMFA02030036
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
326.209325
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MUKVIZSNYWHGCM-SPJBOHPHSA-N
InChi (Click to copy)
1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@H](O)CC)(=O)O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 343.63
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.27
Molar Refractivity 89.03

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Created at
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Updated at
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