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CHEBI:180986 - Apicidin B_120250

ChEBI IDCHEBI:180986
ChEBI NameApicidin B_120250
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H47N5O6
Net Charge0
Average Mass609.768
Monoisotopic Mass609.35263
SMILES[H][C@@]1([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@@]2([H])CCCN2C1=O
InChIInChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21-,25-,26-,28+,29-/m0/s1
InChIKeyHZWIJOWMGPTNRA-GTXHIHIZSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Apicidin B_120250 (CHEBI:180986) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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