CHEBI:215623 - Lyngbyabellin H

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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 H
ChEBI ID CHEBI:215623
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H51Cl2N3O11S2
Net Charge 0
Average Mass 848.850
Monoisotopic Mass 847.23421
InChI InChI=1S/C37H51Cl2N3O11S2/c1-9-11-29(44)40-23(14-19(2)3)27(50-22(7)43)15-30(45)51-28-16-49-35(47)24-17-55-33(42-24)31(20(4)5)53-34(46)21(6)26(12-10-13-37(8,38)39)52-36(48)25-18-54-32(28)41-25/h17-21,23,26-28,31H,9-16H2,1-8H3,(H,40,44)/t21-,23-,26-,27+,28+,31-/m0/s1
InChIKey ITOVGLCUPKAIBT-YORCCMEASA-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(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 )
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ChEBI Ontology
Outgoing Lyngbyabellin H (CHEBI:215623) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-13-methyl-2,10,14-trioxo-16-propan-2-yl-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
9760738 ChemSpider
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