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CHEBI:227167 - (3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone

ChEBI IDCHEBI:227167
ChEBI Name(3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H60N8O7
Net Charge0
Average Mass752.958
Monoisotopic Mass752.45850
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([C@@H](C)CC)NC1=O
InChIInChI=1S/C39H60N8O7/c1-9-23(7)33-39(54)47-34(24(8)10-2)38(53)45-32(22(5)6)37(52)44-29(18-25-19-41-27-14-12-11-13-26(25)27)35(50)40-16-15-30(48)42-20-31(49)43-28(17-21(3)4)36(51)46-33/h11-14,19,21-24,28-29,32-34,41H,9-10,15-18,20H2,1-8H3,(H,40,50)(H,42,48)(H,43,49)(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t23-,24+,28+,29+,32+,33+,34?/m1/s1
InChIKeyREDCDKAUWSUYLU-SVGMIWMYSA-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)
(3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone (CHEBI:227167) is a peptide (CHEBI:16670)
IUPAC Name 
(3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone