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

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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
ChEBI ID CHEBI:205160
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C38H46O12
Net Charge 0
Average Mass 694.774
Monoisotopic Mass 694.29893
InChI InChI=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
InChIKey MKZGIRYQFQIPRY-VDGFRIINSA-N
SMILES O=C1C2=C([C@H]3O[C@H]([C@@H]2[C@@H]4[C@H](OC=C5[C@]34C(=O)[C@]6(OC6C5=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC)[C@H](O)[C@H]7[C@@]1(O7)C/C=C(/C(=O)O)\C
Metabolite of Species Details
Multiclavulaspecies (NCBI:txid2506259) See: PubMed
ChEBI Ontology
Outgoing (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