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CHEBI:213248 - Sphaerocyclamide

ChEBI IDCHEBI:213248
ChEBI NameSphaerocyclamide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H63N9O11
Net Charge0
Average Mass918.062
Monoisotopic Mass917.46470
SMILESCC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C46H63N9O11/c1-26(2)19-21-66-31-15-13-30(14-16-31)22-33-42(61)52-34(23-29-10-7-6-8-11-29)46(65)55-20-9-12-36(55)44(63)49-28(5)40(59)50-32(17-18-37(47)57)41(60)48-24-38(58)54-39(27(3)4)45(64)53-35(25-56)43(62)51-33/h6-8,10-11,13-16,19,27-28,32-36,39,56H,9,12,17-18,20-25H2,1-5H3,(H2,47,57)(H,48,60)(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,64)(H,54,58)/t28-,32-,33-,34-,35-,36-,39-/m0/s1
InChIKeyJKBXTXMXBDJJQA-SJHSMXDOSA-N
Species of MetaboliteComponentSourceComments
Sphaerospermopsis (ncbitaxon:752201) - PubMed (30266955)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sphaerocyclamide (CHEBI:213248) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,6S,9S,12S,18S,21S,24S)-3-benzyl-9-(hydroxymethyl)-21-methyl-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]propanamide