EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:156481 - methylprednisolone 21-suleptanic acid ester(1−)

ChEBI IDCHEBI:156481
ChEBI Namemethylprednisolone 21-suleptanic acid ester(1−)
Stars
ASCII Namemethylprednisolone 21-suleptanic acid ester(1-)
DefinitionAn organosulfonate oxoanion that is the conjugate base of methylprednisolone 21-suleptanic acid ester, obtained by deprotonation of the sulfo group. Major species at pH 7.3.
Last Modified9 September 2020
SubmitterAdnan
DownloadsMolfile
FormulaC33H48NO10S
Net Charge-1
Average Mass650.811
Monoisotopic Mass650.30044
SMILES[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/p-1/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1
InChIKeyPSCNNGGPKIBAHB-WFVOKNHCSA-M
ChEBI Ontology
Outgoing Relation(s)
methylprednisolone 21-suleptanic acid ester(1−) (CHEBI:156481) is a organosulfonate oxoanion (CHEBI:33554)
methylprednisolone 21-suleptanic acid ester(1−) (CHEBI:156481) is conjugate base of methylprednisolone 21-suleptanic acid ester (CHEBI:156480)
Incoming Relation(s)
methylprednisolone suleptanate (CHEBI:135864) has part methylprednisolone 21-suleptanic acid ester(1−) (CHEBI:156481)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is conjugate acid of methylprednisolone 21-suleptanic acid ester(1−) (CHEBI:156481)
IUPAC Name 
2-[{8-[(11β,17-dihydroxy-6α-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethanesulfonate
Synonyms  Source
2-[{8-[(11β,17-dihydroxy-6α-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethane-1-sulfonateIUPAC
6α-methylprednisolone 21-suleptanic acid ester(1−)ChEBI