Structure Database (LMSD)

Common Name
ascr#8
Systematic Name
N-(6R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-heptenoyl)-4-aminobenzoic acid
Synonyms
  • N-(6'R-[3''R,5''R-dihydroxy-6''S-methyl-(2H)-tetrahydropyran-2'-yloxy]-2'E-heptenoyl)-4-aminobenzoic acid
LM ID
LMFA13040154
Status
Active
Exact Mass
Calculate m/z
393.178754
Formula


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)
WMKIQPAVTRWYKZ-XPUFHXNMSA-N
InChi (Click to copy)
InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26)/b6-4+/t12-,13+,16-,17-,20-/m1/s1
SMILES (Click to copy)
O([C@@H](CC/C=C/C(=O)NC1=CC=C(C(=O)O)C=C1)C)[C@H]1[C@H](O)C[C@@H](O)[C@H](C)O1

References

Reference
A Shortcut to Identifying Small Molecule Signals That Regulate Behavior and Development in Caenorhabditis Elegans
Proc Natl Acad Sci U S A. 2009
DOI: 10.1073/pnas.0811918106
PMID: 19346493

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
A Shortcut to Identifying Small Molecule Signals That Regulate Behavior and Development in Caenorhabditis Elegans,
Proc Natl Acad Sci U S A, 2009
Pubmed ID: 19346493

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 375.63
Topological Polar Surface Area 127.39
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.35
Molar Refractivity 104.48

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Created at
25th Jun 2020
Updated at
28th Oct 2021