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CHEBI:210127 - IB-01212

ChEBI IDCHEBI:210127
ChEBI NameIB-01212
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H88N8O10
Net Charge0
Average Mass1033.366
Monoisotopic Mass1032.66234
SMILESCC(C)C[C@@H](C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)N(C)C
InChIInChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyXTOBKTSIRIHFRH-VTWSTLNFSA-N
Species of MetaboliteComponentSourceComments
Clonostachys (ncbitaxon:110564) - PubMed (16626111)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
IB-01212 (CHEBI:210127) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide
Manual XrefsDatabases
9695702ChemSpider