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CHEBI:200992 - Lyngbyacyclamide A

ChEBI IDCHEBI:200992
ChEBI NameLyngbyacyclamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC69H114N14O19
Net Charge0
Average Mass1443.750
Monoisotopic Mass1442.83847
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)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIInChI=1S/C69H114N14O19/c1-13-15-16-17-21-25-42-34-49(88)77-50(36(5)6)63(96)80-53(56(89)37(7)8)65(98)73-43(29-31-84)59(92)75-45(32-35(3)4)60(93)74-44(27-28-48(70)87)68(101)82(12)55(38(9)14-2)67(100)81-54(57(90)58(71)91)66(99)79-52(40(11)86)69(102)83-30-22-26-47(83)62(95)76-46(33-41-23-19-18-20-24-41)61(94)78-51(39(10)85)64(97)72-42/h18-20,23-24,35-40,42-47,50-57,84-86,89-90H,13-17,21-22,25-34H2,1-12H3,(H2,70,87)(H2,71,91)(H,72,97)(H,73,98)(H,74,93)(H,75,92)(H,76,95)(H,77,88)(H,78,94)(H,79,99)(H,80,96)(H,81,100)/t38-,39+,40+,42+,43-,44-,45+,46+,47-,50-,51-,52-,53-,54-,55-,56+,57-/m0/s1
InChIKeyRVGACIOJKOLVGX-FSZKFTPTSA-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 A (CHEBI:200992) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,6S,9S,12S,15R,18S,21S,24S,28R,31S,34R,37S)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-34-benzyl-9-[(2S)-butan-2-yl]-28-heptyl-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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