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neomethymycin(1+)

Go to external page http://purl.obolibrary.org/obo/CHEBI_77353

An organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3.

Term info

Label

neomethymycin(1+)

Synonyms
  • (3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside
database cross reference
Subsets

3_STAR

IUPAC NAME
(3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside [ IUPAC ]

charge

+1

formula

C25H44NO7

has obo namespace

chebi_ontology

has related synonym

neomethymycin

id

CHEBI:77353

inchi

InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1

inchikey

UEIVQYHYALXCBD-OTUJEKPESA-O

mass

470.61880

monoisotopicmass

470.31123

smiles

C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C