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CHEBI:221844 - Lyngbyastatin 10

ChEBI IDCHEBI:221844
ChEBI NameLyngbyastatin 10
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H67BrN8O12
Net Charge0
Average Mass1040.023
Monoisotopic Mass1038.40618
SMILESCC=C1NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)CCC)C(C)C)[C@@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)NC1=O
InChIInChI=1S/C49H67BrN8O12/c1-10-15-37(60)51-27(7)42(62)54-39(25(3)4)45(65)56-41-28(8)70-49(69)40(26(5)6)55-44(64)34(24-30-18-20-36(59)31(50)22-30)57(9)48(68)35(23-29-16-13-12-14-17-29)58-38(61)21-19-33(47(58)67)53-43(63)32(11-2)52-46(41)66/h11-14,16-18,20,22,25-28,33-35,38-41,59,61H,10,15,19,21,23-24H2,1-9H3,(H,51,60)(H,52,66)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/t27-,28-,33-,34-,35-,38+,39-,40-,41-/m1/s1
InChIKeyQGIQHZHVLBXUBA-YSCVKCFFSA-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 10 (CHEBI:221844) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(2R,5R,8R,11R,12R,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-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-[[(2R)-2-(butanoylamino)propanoyl]amino]-3-methylbutanamide