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S-choloyl-4'-phosphopantetheine

Go to external page http://purl.obolibrary.org/obo/CHEBI_132321

An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid.

Term info

Label

S-choloyl-4'-phosphopantetheine

Synonyms
  • S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholane-24-thioate
Subsets

3_STAR

IUPAC NAME
S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholane-24-thioate [ IUPAC ]

charge

0

formula

C35H61N2O11PS

has obo namespace

chebi_ontology

has related synonym

choloyl-4'-phosphopantetheine

id

CHEBI:132321

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)/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1

inchikey

UPYNKWYJRGJDLW-PVNVRVFMSA-N

mass

748.907

monoisotopicmass

748.37337

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