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CHEBI:200998 - Lyngbyastatin 5

ChEBI IDCHEBI:200998
ChEBI NameLyngbyastatin 5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H68N8O15
Net Charge0
Average Mass1057.168
Monoisotopic Mass1056.48041
SMILESC/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](O)CO)[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/C53H68N8O15/c1-7-36-46(68)57-38-23-24-42(66)61(51(38)73)40(26-32-11-9-8-10-12-32)52(74)60(6)39(25-33-15-20-35(64)21-16-33)48(70)58-43(28(2)3)53(75)76-30(5)44(50(72)55-36)59-47(69)37(22-17-31-13-18-34(63)19-14-31)56-45(67)29(4)54-49(71)41(65)27-62/h7-16,18-21,28-30,37-44,62-66H,17,22-27H2,1-6H3,(H,54,71)(H,55,72)(H,56,67)(H,57,68)(H,58,70)(H,59,69)/b36-7-/t29-,30+,37-,38-,39-,40-,41+,42+,43-,44-/m0/s1
InChIKeyKKTKZTTVMLKFOE-RNXFLSOQSA-N
Species of MetaboliteComponentSourceComments
Lyngbya (ncbitaxon:28073) - PubMed (17910513)
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 5 (CHEBI:200998) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-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]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]propanoyl]amino]-4-(4-hydroxyphenyl)butanamide
Manual XrefsDatabases
23310525ChemSpider