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CHEBI:223379 - Lyngbyastatin 8

ChEBI IDCHEBI:223379
ChEBI NameLyngbyastatin 8
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H64N8O12
Net Charge0
Average Mass933.073
Monoisotopic Mass932.46437
SMILESC/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIInChI=1S/C47H64N8O12/c1-10-32-41(60)50-33-20-21-36(58)55(45(33)64)35(23-29-14-12-11-13-15-29)46(65)54(9)34(22-30-16-18-31(57)19-17-30)42(61)52-38(25(4)5)47(66)67-27(7)39(44(63)49-32)53-43(62)37(24(2)3)51-40(59)26(6)48-28(8)56/h10-19,24-27,33-39,57-58H,20-23H2,1-9H3,(H,48,56)(H,49,63)(H,50,60)(H,51,59)(H,52,61)(H,53,62)/b32-10-/t26-,27+,33-,34-,35-,36+,37-,38-,39-/m0/s1
InChIKeyYTNMIYTUTITMBX-JUZMHORNSA-N
Species of MetaboliteComponentSourceComments
Lyngbya semiplena (ncbitaxon:207923) - PubMed (20098596)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Lyngbyastatin 8 (CHEBI:223379) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-methylbutanamide
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