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CHEBI:189962 - Cyclolinopeptide I

ChEBI IDCHEBI:189962
ChEBI NameCyclolinopeptide I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H73N9O9S2
Net Charge0
Average Mass1068.377
Monoisotopic Mass1067.49727
SMILES[H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1cnc3ccccc13)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1
InChIKeyGJIDPIIOUZERFG-ONEWMBNISA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyclolinopeptide I (CHEBI:189962) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulanylethyl)-3-(2-methylsulinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Manual XrefsDatabases
HMDB0036552HMDB
552656ChemSpider