EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206455 - Micropeptin 88-D

ChEBI IDCHEBI:206455
ChEBI NameMicropeptin 88-D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H80N8O15
Net Charge0
Average Mass1117.308
Monoisotopic Mass1116.57431
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCC(=O)N[C@@H]1C(=O)N[C@@H](C[C@H]2C=C[C@H](O)CC2)C(=O)NC2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)O
InChIInChI=1S/C57H80N8O15/c1-8-13-44(68)58-41(28-35-16-20-37(66)21-17-35)50(71)60-40(56(77)78)24-26-45(69)62-48-33(6)80-57(79)47(32(5)9-2)63-52(73)43(30-34-14-11-10-12-15-34)64(7)55(76)49(31(3)4)65-46(70)27-25-39(54(65)75)59-51(72)42(61-53(48)74)29-36-18-22-38(67)23-19-36/h10-12,14-18,20-22,31-33,36,38-43,46-49,66-67,70H,8-9,13,19,23-30H2,1-7H3,(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,69)(H,63,73)(H,77,78)/t32-,33+,36-,38-,39?,40?,41-,42-,43-,46+,47-,48-,49-/m0/s1
InChIKeyMPVPJTGCOMUXEY-SJPINTLPSA-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-D (CHEBI:206455) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
5-[[(2S,5S,8S,11R,12S,15S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1S,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]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
78437867ChemSpider