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CHEBI:182805 - 3-{(3S,6R,9S,12R,15S,18R)-22-(2-Dodecanyl)-6-(4-hydroxybenzyl)-18-[(1R)-1-hydroxyethyl]-3-isobutyl-1

ChEBI IDCHEBI:182805
ChEBI Name3-{(3S,6R,9S,12R,15S,18R)-22-(2-Dodecanyl)-6-(4-hydroxybenzyl)-18-[(1R)-1-hydroxyethyl]-3-isobutyl-1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H73N7O11
Net Charge0
Average Mass888.117
Monoisotopic Mass887.53681
SMILESCCCCCCCCCCC(C)C1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)O1
InChIInChI=1S/C45H73N7O11/c1-8-9-10-11-12-13-14-15-16-27(4)36-25-38(56)52-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(21-22-37(46)55)42(59)50-34(24-31-17-19-32(54)20-18-31)43(60)51-35(23-26(2)3)45(62)63-36/h17-20,26-30,33-36,39,53-54H,8-16,21-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,60)(H,52,56)
InChIKeySFSVEGYBMXFUOI-UHFFFAOYSA-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)
3-{(3S,6R,9S,12R,15S,18R)-22-(2-Dodecanyl)-6-(4-hydroxybenzyl)-18-[(1R)-1-hydroxyethyl]-3-isobutyl-1 (CHEBI:182805) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[22-dodecan-2-yl-18-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide