EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:90387 - (1S,2S,5R)-AH23848 hemicalcium salt

ChEBI IDCHEBI:90387
ChEBI Name(1S,2S,5R)-AH23848 hemicalcium salt
Stars
ASCII Name(1S,2S,5R)-AH23848 hemicalcium salt
DefinitionAn organic calcium salt that is the hemicalcium salt of (1S,2S,5R)-AH23848.
Last Modified16 November 2015
SubmitterSteve
DownloadsMolfile
Formula2C29H34NO5.Ca
Net Charge0
Average Mass993.264
Monoisotopic Mass992.44999
SMILESO=C([O-])CC/C=C\CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1.O=C([O-])CC/C=C\CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1.[Ca+2]
InChIInChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1-;/t2*25-,27-,29+;/m11./s1
InChIKeyJDEBIDDIERGZQY-XVFRBOAOSA-L
ChEBI Ontology
Outgoing Relation(s)
(1S,2S,5R)-AH23848 hemicalcium salt (CHEBI:90387) has part (1S,2S,5R)-AH23848(1−) (CHEBI:90395)
(1S,2S,5R)-AH23848 hemicalcium salt (CHEBI:90387) is a organic calcium salt (CHEBI:51031)
(1S,2S,5R)-AH23848 hemicalcium salt (CHEBI:90387) is enantiomer of (1R,2R,5S)-AH23848 hemicalcium salt (CHEBI:90386)
Incoming Relation(s)
AH23848 hemicalcium salt (CHEBI:90261) has part (1S,2S,5R)-AH23848 hemicalcium salt (CHEBI:90387)
(1R,2R,5S)-AH23848 hemicalcium salt (CHEBI:90386) is enantiomer of (1S,2S,5R)-AH23848 hemicalcium salt (CHEBI:90387)
IUPAC Name 
calcium bis{(4Z)-7-[(1S,2S,5R)-5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoate}