CHEBI:217013 - Acaulin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Acaulin A
ChEBI ID CHEBI:217013
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H54O19
Net Charge 0
Average Mass 862.875
Monoisotopic Mass 862.32593
InChI InChI=1S/C42H54O19/c1-20-7-9-26(43)19-27(37(51)59-23(4)28(44)11-14-32(48)56-20)42-36-35(31(47)10-8-21(2)57-33(49)15-12-29(45)24(5)60-38(36)52)41(55,39(42)53)18-17-22(3)58-34(50)16-13-30(46)25(6)61-40(42)54/h11-16,20-25,27-30,35-36,44-46,55H,7-10,17-19H2,1-6H3/b14-11+,15-12+,16-13+/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1
InChIKey PIKVVAVNSRXTER-GLBGUGPRSA-N
SMILES O=C1O[C@H](CCC(=O)[C@@H]2[C@]3(O)C(=O)[C@]([C@H]2C(O[C@H]([C@@H](C=C1)O)C)=O)(C(=O)O[C@H]([C@H](O)C=CC(O[C@H](CC3)C)=O)C)[C@@H]4C(=O)O[C@H]([C@H](O)C=CC(=O)O[C@H](CCC(C4)=O)C)C)C
Metabolite of Species Details
Acaulium (NCBI:txid1960041) See: PubMed
ChEBI Ontology
Outgoing Acaulin A (CHEBI:217013) has functional parent pentacarboxylic acid (CHEBI:35743)
Acaulin A (CHEBI:217013) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,2S,5S,6R,7E,11S,15S,16S,19S,22E,24R,25S)-6,16,24-trihydroxy-1-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-5,11,19,25-tetramethyl-4,10,20,26-tetraoxatricyclo[14.11.1.02,15]octacosa-7,22-diene-3,9,14,21,27,28-hexone
Manual Xref Database
78439893 ChemSpider
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