CHEBI:204375 - Lyngbyabellin J

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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 J
ChEBI ID CHEBI:204375
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H51Cl2N3O12S2
Net Charge 0
Average Mass 864.840
Monoisotopic Mass 863.22912
InChI InChI=1S/C37H51Cl2N3O12S2/c1-9-12-27(44)42-29(19(3)4)25(51-21(6)43)15-28(45)52-26-16-50-34(47)22-17-56-32(41-22)30(36(7,49)10-2)54-33(46)20(5)24(13-11-14-37(8,38)39)53-35(48)23-18-55-31(26)40-23/h17-20,24-26,29-30,49H,9-16H2,1-8H3,(H,42,44)/t20-,24-,25+,26+,29-,30-,36-/m0/s1
InChIKey PJUBBMCDPRNVHH-BQOOCNCZSA-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)C(C)C)COC(C=3N=C([C@H](OC([C@H]1C)=O)[C@@](O)(CC)C)SC3)=O)SC2)C
Metabolite of Species Details
Moorena bouillonii (NCBI:txid207920) See: PubMed
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 J (CHEBI:204375) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(5R,12S,13S,16R)-12-(4,4-dichloropentyl)-16-[(2S)-2-hydroxybutan-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)-5-methylhexanoate
Manual Xref Database
25050783 ChemSpider
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