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CHEBI:208794 - Shearamide A

ChEBI IDCHEBI:208794
ChEBI NameShearamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H63N9O9
Net Charge0
Average Mass898.075
Monoisotopic Mass897.47487
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2cnc3ccccc23)NC1=O
InChIInChI=1S/C47H63N9O9/c1-6-27(4)39-45(63)51-33(23-30-24-48-32-17-11-10-16-31(30)32)41(59)49-25-37(58)50-34(22-29-14-8-7-9-15-29)46(64)55-20-12-18-35(55)42(60)52-38(26(2)3)44(62)54-40(28(5)57)47(65)56-21-13-19-36(56)43(61)53-39/h7-11,14-17,24,26-28,33-36,38-40,48,57H,6,12-13,18-23,25H2,1-5H3,(H,49,59)(H,50,58)(H,51,63)(H,52,60)(H,53,61)(H,54,62)/t27-,28+,33-,34-,35-,36-,38-,39-,40-/m0/s1
InChIKeySXPJEDLTKJQXTO-CKRDNGQNSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0040-4039(98)01161-7)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Shearamide A (CHEBI:208794) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,15S,21S,24S,27S)-15-benzyl-24-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-21-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
Manual XrefsDatabases
8852520ChemSpider