EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205160 - (E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid

ChEBI IDCHEBI:205160
ChEBI Name(E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H46O12
Net Charge0
Average Mass694.774
Monoisotopic Mass694.29893
SMILESCCCCC[C@@H]1O[C@@H]2C3=C(C(=O)[C@@]4(C/C=C(\C)C(=O)O)O[C@H]4[C@H]3O)[C@H]1[C@@H]1[C@@H](CCCCC)OC=C3C(=O)C4O[C@]4(C/C=C(\C)C(=O)O)C(=O)[C@]312
InChIInChI=1S/C38H46O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,28,30-32,40H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)/b18-13+,19-14+/t21-,22+,23-,26-,28-,30+,31?,32-,36+,37-,38+/m0/s1
InChIKeyMKZGIRYQFQIPRY-VDGFRIINSA-N
Species of MetaboliteComponentSourceComments
Multiclavulaspecies (ncbitaxon:2506259) - PubMed (19117486)
ChEBI Ontology
Outgoing Relation(s)
(E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid (CHEBI:205160) is a organic heterotricyclic compound (CHEBI:26979)
(E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid (CHEBI:205160) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid