EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:223089 - Gacamide A

ChEBI IDCHEBI:223089
ChEBI NameGacamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H115N13O19
Net Charge0
Average Mass1394.718
Monoisotopic Mass1393.84322
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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1COC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@H](C)CC
InChIInChI=1S/C66H115N13O19/c1-14-17-18-19-20-21-40(81)30-52(84)69-43(26-34(4)5)58(89)74-47(31-53(85)86)62(93)71-42(23-25-51(68)83)57(88)78-54(38(12)15-2)65(96)75-46(29-37(10)11)59(90)70-41(22-24-50(67)82)56(87)77-49-33-98-66(97)55(39(13)16-3)79-63(94)48(32-80)76-61(92)45(28-36(8)9)72-60(91)44(27-35(6)7)73-64(49)95/h34-49,54-55,80-81H,14-33H2,1-13H3,(H2,67,82)(H2,68,83)(H,69,84)(H,70,90)(H,71,93)(H,72,91)(H,73,95)(H,74,89)(H,75,96)(H,76,92)(H,77,87)(H,78,88)(H,79,94)(H,85,86)/t38-,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,54+,55+/m1/s1
InChIKeyWTINGRXDSLFUKC-GGENCQROSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas fluorescens Pf0-1 (ncbitaxon:205922) - PubMed (30666877)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Gacamide A (CHEBI:223089) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-4-[[(2R)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[(2R)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid