CHEBI:205503 - Lyngbyabellin E

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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 Lyngbyabellin E
ChEBI ID CHEBI:205503
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H51Cl2N3O12S2
Net Charge 0
Average Mass 864.840
Monoisotopic Mass 863.22912
InChI InChI=1S/C37H51Cl2N3O12S2/c1-9-11-28(44)40-22(14-19(2)3)26(51-21(5)43)15-29(45)52-27-16-50-34(47)23-17-56-32(42-23)30(36(6,7)49)54-33(46)20(4)25(12-10-13-37(8,38)39)53-35(48)24-18-55-31(27)41-24/h17-20,22,25-27,30,49H,9-16H2,1-8H3,(H,40,44)/t20-,22-,25-,26+,27+,30+/m0/s1
InChIKey UQKCUAHEIXPDOS-GCKMHMQYSA-N
SMILES ClC(Cl)(CCC[C@@H]1OC(=O)C=2N=C([C@H](OC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)CC(C)C)COC(C=3N=C([C@@H](OC([C@H]1C)=O)C(O)(C)C)SC3)=O)SC2)C
Metabolite of Species Details
Lyngbya majuscula (NCBI:txid158786) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Lyngbyabellin E (CHEBI:205503) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] (3R,4S)-3-acetyloxy-4-(butanoylamino)-6-methylheptanoate
Manual Xref Database
9796795 ChemSpider
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