Structure Database (LMSD)

Common Name
bhas#28
Systematic Name
3R-hydroxy-15R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-hexadecanoic acid
Synonyms
  • 3R-hydroxy-15R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid
LM ID
LMFA13040047
Formula
Exact Mass
Calculate m/z
418.293055
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
Biosynthesis of the Caenorhabditis Elegans Dauer Pheromone,
Proc Natl Acad Sci U S A., 2009
Pubmed ID: 19174521

String Representations

InChiKey (Click to copy)
QQIOQZRDFXAPQI-IGKFWFGWSA-N
InChi (Click to copy)
InChI=1S/C22H42O7/c1-16(28-22-20(25)15-19(24)17(2)29-22)12-10-8-6-4-3-5-7-9-11-13-18(23)14-21(26)27/h16-20,22-25H,3-15H2,1-2H3,(H,26,27)/t16-,17+,18-,19-,20-,22-/m1/s1
SMILES (Click to copy)
O([C@@H](CCCCCCCCCCC[C@@H](O)CC(=O)O)C)[C@H]1[C@H](O)C[C@@H](O)[C@H](C)O1

Other Databases

CHEBI ID
PubChem CID
SMID ID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 435.69
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.09
Molar Refractivity 113.63

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Created at
12th Jun 2020
Updated at
12th Jun 2020