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CHEBI:221506 - Anikasin

ChEBI IDCHEBI:221506
ChEBI NameAnikasin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H111N11O20
Net Charge0
Average Mass1354.649
Monoisotopic Mass1353.80068
SMILESCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(=O)O)C(=O)O[C@@H]1C
InChIInChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(84)69-45(28-50(80)81)59(89)75-53-38(14)95-64(94)46(29-51(82)83)71-62(92)52(37(13)16-2)74-58(88)44(26-36(11)12)68-61(91)48(31-77)73-57(87)42(24-34(7)8)67-60(90)47(30-76)72-56(86)41(23-33(5)6)66-55(85)43(25-35(9)10)70-63(53)93/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,90)(H,68,91)(H,69,84)(H,70,93)(H,71,92)(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,80,81)(H,82,83)/t37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48+,52-,53+/m0/s1
InChIKeyGHXLBZVIYYOQOC-PPTGIHGXSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (28846366)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Anikasin (CHEBI:221506) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-4-[[(3R,6S,9S,12R,15S,18R,21S,24R,27R,28R)-6-[(2S)-butan-2-yl]-3-(carboxymethyl)-12,18-bis(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid