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CHEBI:225104 - Lyngbyacyclamide B

ChEBI IDCHEBI:225104
ChEBI NameLyngbyacyclamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC69H114N14O20
Net Charge0
Average Mass1459.749
Monoisotopic Mass1458.83338
SMILESCCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIInChI=1S/C69H114N14O20/c1-13-15-16-17-21-24-41-31-49(89)77-50(35(5)6)63(97)80-53(56(90)36(7)8)65(99)73-43(27-28-84)59(93)75-45(29-34(3)4)60(94)74-44(25-26-48(70)88)68(102)82(12)55(37(9)14-2)67(101)81-54(57(91)58(71)92)66(100)79-52(39(11)86)69(103)83-33-42(87)32-47(83)62(96)76-46(30-40-22-19-18-20-23-40)61(95)78-51(38(10)85)64(98)72-41/h18-20,22-23,34-39,41-47,50-57,84-87,90-91H,13-17,21,24-33H2,1-12H3,(H2,70,88)(H2,71,92)(H,72,98)(H,73,99)(H,74,94)(H,75,93)(H,76,96)(H,77,89)(H,78,95)(H,79,100)(H,80,97)(H,81,101)/t37-,38+,39+,41+,42+,43-,44-,45+,46+,47-,50-,51-,52-,53-,54-,55-,56+,57-/m0/s1
InChIKeyULYQTNOQCWEVIN-AEASQKAWSA-N
Species of MetaboliteComponentSourceComments
Lyngbya (ncbitaxon:28073) - DOI (10.1016/j.tetlet.2010.06.105)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Lyngbyacyclamide B (CHEBI:225104) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,6S,9S,12S,15R,18S,21S,24S,28R,31S,34R,37S,39R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-34-benzyl-9-[(2S)-butan-2-yl]-28-heptyl-39-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-18-(2-hydroxyethyl)-21-[(1R)-1-hydroxy-2-methylpropyl]-10-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
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