CHEBI:215699 - 27-deoxylyngbyabellin 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 27-deoxylyngbyabellin A
ChEBI ID CHEBI:215699
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H40Cl2N4O6S2
Net Charge 0
Average Mass 675.680
Monoisotopic Mass 674.17663
InChI InChI=1S/C29H40Cl2N4O6S2/c1-8-16(4)21-24-34-18(14-42-24)26(38)40-19(10-9-11-29(7,30)31)28(5,6)27(39)41-22(15(2)3)25-33-17(13-43-25)23(37)32-12-20(36)35-21/h13-16,19,21-22H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t16-,19-,21-,22-/m0/s1
InChIKey MXKVWNSSDRMDBC-PWZKMPOXSA-N
SMILES ClC(Cl)(CCC[C@@H]1OC(=O)C=2N=C([C@@H](NC(=O)CNC(C=3N=C([C@@H](OC(C1(C)C)=O)C(C)C)SC3)=O)[C@H](CC)C)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 27-deoxylyngbyabellin A (CHEBI:215699) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-15,15-dimethyl-18-propan-2-yl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone
Manual Xref Database
25050782 ChemSpider
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