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CHEBI:208939 - Lyngbyastatin 1

ChEBI IDCHEBI:208939
ChEBI NameLyngbyastatin 1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H82N8O12
Net Charge0
Average Mass999.261
Monoisotopic Mass998.60522
SMILESCC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O
InChIInChI=1S/C51H82N8O12/c1-18-30(7)42-47(66)53-26-39(60)57(14)37(24-28(3)4)45(64)52-27-40(61)59(16)41(29(5)6)48(67)58(15)38(25-34-20-22-35(70-17)23-21-34)46(65)54-32(9)43(62)51(11,12)50(69)56(13)33(10)44(63)55-36(19-2)31(8)49(68)71-42/h20-23,28-33,36-38,41-42H,18-19,24-27H2,1-17H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t30-,31-,32?,33-,36+,37-,38-,41-,42-/m0/s1
InChIKeyMKKWMLGEOYGWEO-ZGLRIMITSA-N
Species of MetaboliteComponentSourceComments
Lyngbya majuscula (ncbitaxon:158786) - PubMed (9784156)
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 1 (CHEBI:208939) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S,8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
Manual XrefsDatabases
8549217ChemSpider