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S-choloyl-4'-phosphopantetheine(2-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_132020

An S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-choloyl-4'-phosphopantetheine; major species at pH 7.3.

Term info

Label

S-choloyl-4'-phosphopantetheine(2-)

Synonyms
  • (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]sulfanyl}ethyl)amino]propyl}amino)butyl phosphate
database cross reference
Subsets

3_STAR

IUPAC NAME
(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]sulfanyl}ethyl)amino]propyl}amino)butyl phosphate [ IUPAC ]

charge

-2

formula

C35H59N2O11PS

has obo namespace

chebi_ontology

has related synonym

choloyl-4'-phosphopantetheine

id

CHEBI:132020

inchi

InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/p-2/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1

inchikey

UPYNKWYJRGJDLW-PVNVRVFMSA-L

mass

746.891

monoisotopicmass

746.35882

smiles

C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)=O)C)[H])C)O)[H])C