EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206926 - Micropeptin 88-A

ChEBI IDCHEBI:206926
ChEBI NameMicropeptin 88-A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H65N7O12
Net Charge0
Average Mass884.041
Monoisotopic Mass883.46912
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)C(CC[C@H]2O)NC(=O)[C@H](CC2C=C[C@H](O)CC2)NC(=O)[C@@H](NC(=O)CCC(N)C(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C44H65N7O12/c1-7-24(4)35-44(62)63-25(5)36(48-33(53)19-17-29(45)43(60)61)40(57)47-31(21-27-13-15-28(52)16-14-27)38(55)46-30-18-20-34(54)51(41(30)58)37(23(2)3)42(59)50(6)32(39(56)49-35)22-26-11-9-8-10-12-26/h8-13,15,23-25,27-32,34-37,52,54H,7,14,16-22,45H2,1-6H3,(H,46,55)(H,47,57)(H,48,53)(H,49,56)(H,60,61)/t24-,25+,27?,28-,29?,30?,31-,32-,34+,35-,36-,37-/m0/s1
InChIKeyJTGYNJHWOAUNEK-VFELWICYSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/s0040-4020(98)00242-7)
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 88-A (CHEBI:206926) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-amino-5-[[(2S,5S,8S,11R,12S,15S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
78445242ChemSpider