Structure Database (LMSD)

Common Name
ibha#22
Systematic Name
3R-hydroxy-12R-((1H-indol-3-ylcarbonyl)3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-tridecanoic acid
Synonyms
  • 3R-hydroxy-12R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid
LM ID
LMFA13040111
Status
Active
Exact Mass
Calculate m/z
519.283219
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
SUECAIROUVPYHD-PWAWAHSOSA-N
InChi (Click to copy)
InChI=1S/C28H41NO8/c1-18(11-7-5-3-4-6-8-12-20(30)15-26(32)33)35-28-24(31)16-25(19(2)36-28)37-27(34)22-17-29-23-14-10-9-13-21(22)23/h9-10,13-14,17-20,24-25,28-31H,3-8,11-12,15-16H2,1-2H3,(H,32,33)/t18-,19+,20+,24-,25-,28-/m1/s1
SMILES (Click to copy)
O([C@H](C)CCCCCCCC[C@H](O)CC(=O)O)[C@H]1[C@H](O)C[C@@H](OC(=O)C2=CNC3C=CC=CC=32)[C@H](C)O1

References

Reference
Comparative Metabolomics Reveals Biogenesis of Ascarosides, a Modular Library of Small-Molecule Signals in C. elegans
J Am Chem Soc. 2012
DOI: 10.1021/ja210202y
PMID: 22239548

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
Comparative Metabolomics Reveals Biogenesis of Ascarosides, a Modular Library of Small-Molecule Signals in C. elegans,
J Am Chem Soc, 2012
Pubmed ID: 22239548

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 3
Aromatic Rings 2
Rotatable Bonds 16
Van der Waals Molecular Volume 499.56
Topological Polar Surface Area 140.38
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 6.11
Molar Refractivity 141.21

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Created at
14th Jun 2020
Updated at
14th Jun 2020