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CHEBI:227159 - (3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone

ChEBI IDCHEBI:227159
ChEBI Name(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H58N8O7
Net Charge0
Average Mass738.931
Monoisotopic Mass738.44285
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)CCNC(=O)[C@@H](Cc2cnc3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C38H58N8O7/c1-9-23(8)33-38(53)45-32(22(6)7)37(52)44-31(21(4)5)36(51)43-28(17-24-18-40-26-13-11-10-12-25(24)26)34(49)39-15-14-29(47)41-19-30(48)42-27(16-20(2)3)35(50)46-33/h10-13,18,20-23,27-28,31-33,40H,9,14-17,19H2,1-8H3,(H,39,49)(H,41,47)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t23-,27+,28+,31+,32-,33+/m0/s1
InChIKeySOJGRXXKOSJGJN-DSIZKETASA-N
Species of MetaboliteComponentSourceComments
Clonostachys rosea (ncbitaxon:29856) - PubMed (31324567)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone (CHEBI:227159) is a peptide (CHEBI:16670)
IUPAC Name 
(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone