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CHEBI:201647 - Chlorofusin

ChEBI IDCHEBI:201647
ChEBI NameChlorofusin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H101ClN12O18
Net Charge0
Average Mass1362.031
Monoisotopic Mass1360.70453
SMILESCCCCCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCN2C=C3C(=O)[C@](C)(OC(=O)CCC)C(=O)C(Cl)=C3[C@H](C)[C@@]23CCCO3)NC1=O
InChIInChI=1S/C64H101ClN12O18/c1-12-14-15-16-17-18-22-39-55(86)69-40(23-19-25-77-31-38-48(34(7)64(77)24-20-26-94-64)49(65)53(84)63(11,52(38)83)95-47(82)21-13-2)56(87)75-50(36(9)78)61(92)68-35(8)54(85)71-43(29-45(66)80)58(89)73-44(30-46(67)81)59(90)72-42(28-33(5)6)60(91)76-51(37(10)79)62(93)74-41(27-32(3)4)57(88)70-39/h31-37,39-44,50-51,78-79H,12-30H2,1-11H3,(H2,66,80)(H2,67,81)(H,68,92)(H,69,86)(H,70,88)(H,71,85)(H,72,90)(H,73,89)(H,74,93)(H,75,87)(H,76,91)/t34-,35-,36+,37+,39+,40+,41+,42+,43?,44?,50-,51-,63-,64-/m0/s1
InChIKeyHHLIMHXPMUQTPB-PKBNRHLRSA-N
Species of MetaboliteComponentSourceComments
Fusariumspecies (ncbitaxon:29916) - PubMed (11456567)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Chlorofusin (CHEBI:201647) is a oligopeptide (CHEBI:25676)
IUPAC Name 
[(3S,4S,7S)-2-[3-[(2R,5S,8S,17R,20S,23R,26R)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4,7-dimethyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
Manual XrefsDatabases
78436765ChemSpider