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CHEBI:224510 - Cristazine

ChEBI IDCHEBI:224510
ChEBI NameCristazine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H33ClN8O6S
Net Charge0
Average Mass705.197
Monoisotopic Mass704.19323
SMILESCOC(=O)[C@]12S[C@@]3(C[C@]4(n5cc(C[C@]67NCCN[C@](Cl)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@@H]4N3C1=O)C(=O)N2C
InChIInChI=1S/C33H33ClN8O6S/c1-38-27(46)33(34)36-14-13-35-30(38,24(43)40(33)3)15-18-16-41(22-12-8-5-9-19(18)22)29-17-31-25(44)39(2)32(49-31,28(47)48-4)26(45)42(31)23(29)37-21-11-7-6-10-20(21)29/h5-12,16,23,35-37H,13-15,17H2,1-4H3/t23-,29+,30+,31+,32-,33-/m1/s1
InChIKeyZJAMJWFUUCXRPN-QTBUGMRZSA-N
Species of MetaboliteComponentSourceComments
Subramaniula cristata (ncbitaxon:1934347) - PubMed (26726745)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cristazine (CHEBI:224510) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
methyl (1S,3S,11R,14R)-3-[3-[[(1S,6R)-6-chloro-7,9-dimethyl-8,10-dioxo-2,5,7,9-tetrazabicyclo[4.2.2]decan-1-yl]methyl]indol-1-yl]-15-methyl-13,16-dioxo-17-thia-10,12,15-triazapentacyclo[12.2.1.01,12.03,11.04,9]heptadeca-4,6,8-triene-14-carboxylate
Manual XrefsDatabases
78439816ChemSpider