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CHEBI:215137 - Lyngbyastatin 2

ChEBI IDCHEBI:215137
ChEBI NameLyngbyastatin 2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H94N6O13
Net Charge0
Average Mass1059.397
Monoisotopic Mass1058.68789
SMILESCC[C@@H]1CCC[C@@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)CC=C(C)C(OC)=CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1
InChIKeyVXNKUFHPWIHJDR-CFYHMXAFSA-N
Species of MetaboliteComponentSourceComments
Lyngbya majuscula (ncbitaxon:158786) - PubMed (10654420)
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 2 (CHEBI:215137) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,12S,15S,18S,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone