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1-O-.beta.-D-Glucopyranosyl-(2S,3R,4E,8E)-2-[2(R)-hydroxy-docosanoylamino]-4,8-octadecadiene-1,3-diol

View entire compound with spectra: 1 MS (GC)

1-O-.beta.-D-Glucopyranosyl-(2S,3R,4E,8E)-2-[2(R)-hydroxy-docosanoylamino]-4,8-octadecadiene-1,3-diol
SpectraBase Compound ID AOOcYOUXfga
InChI InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26-24+,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
InChIKey AARQIJVWMWVDNS-DSFCUWQCSA-N
Mol Weight 798.2 g/mol
Molecular Formula C46H87NO9
Exact Mass 797.638083 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JQvIiGH0Uen
Name 1-O-.beta.-D-Glucopyranosyl-(2S,3R,4E,8E)-2-[2(R)-hydroxy-docosanoylamino]-4,8-octadecadiene-1,3-diol
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C46H87NO9
InChI InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26-24+,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
InChIKey AARQIJVWMWVDNS-DSFCUWQCSA-N
Literature Reference DOI 10.1002/cjoc.20030210743
Molecular Weight 798.200 g/mol
SMILES N(C([C@@](CCCCCCCCCCCCCCCCCCCC)(O)[H])=O)[C@@](CO[C@]1([C@@]([C@]([C@@]([C@](O1)(CO)[H])(O)[H])(O)[H])(O)[H])[H])([C@](O)(\C=C\CC\C=C\CCCCCCCCC)[H])[H]
SPLASH splash10-015a-9057010000-a3caa27a64a4372a5732
Source of Spectrum CJC-21-942-1
Synonyms (R)-2-hydroxy-N-((2S,3R,4E,8E)-3-hydroxy-1-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)octadeca-4,8-dien-2-yl)docosanamide (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]octadeca-4,8-dien-2-yl]docosanamide (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]docosanamide (2R)-2-hydroxy-N-[(1S,2R,3E,7E)-2-hydroxy-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]docosanamide (2R)-N-[(2S,3R,4E,8E)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadeca-4,8-dien-2-yl]-2-oxidanyl-docosanamide
Wiley ID 1773831