EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:211561 - Micropeptin SD999

ChEBI IDCHEBI:211561
ChEBI NameMicropeptin SD999
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H73N11O13
Net Charge0
Average Mass1000.165
Monoisotopic Mass999.53893
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(=O)c2ccccc2N)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C47H73N11O13/c1-8-10-11-18-34(60)52-31(22-36(62)63)41(65)56-38-26(6)71-46(70)37(24(3)4)55-42(66)32(23-33(59)27-15-12-13-16-28(27)48)57(7)45(69)39(25(5)9-2)58-35(61)20-19-30(44(58)68)54-40(64)29(53-43(38)67)17-14-21-51-47(49)50/h12-13,15-16,24-26,29-32,35,37-39,61H,8-11,14,17-23,48H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t25-,26+,29-,30-,31-,32-,35+,37-,38-,39-/m0/s1
InChIKeyFJCOMPPQROKFQZ-YRPYEUAVSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1016/s0040-4020(01)00141-7)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin SD999 (CHEBI:211561) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Manual XrefsDatabases
8685603ChemSpider