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CHEBI:211786 - Schizotrin A

ChEBI IDCHEBI:211786
ChEBI NameSchizotrin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC72H107N13O21
Net Charge0
Average Mass1490.718
Monoisotopic Mass1489.77045
SMILESC/C=C1/NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](C)N(C)C(=O)CCC)NC(=O)[C@@H]2CCCN2C(=O)C(CCc2ccc(OC)cc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C72H107N13O21/c1-10-17-58(91)83(8)41(7)72(104)106-45(35-56(89)55(88)32-39(3)4)34-49-61(93)70(102)76-47(28-29-57(73)90)62(94)74-36-59(92)84-30-15-20-53(84)67(99)79-50(33-43-18-13-12-14-19-43)64(96)82-60(40(5)6)69(101)81-52(38-87)65(97)75-46(11-2)63(95)80-51(37-86)66(98)77-48(27-24-42-22-25-44(105-9)26-23-42)71(103)85-31-16-21-54(85)68(100)78-49/h11-14,18-19,22-23,25-26,39-41,45,47-56,60-61,86-89,93H,10,15-17,20-21,24,27-38H2,1-9H3,(H2,73,90)(H,74,94)(H,75,97)(H,76,102)(H,77,98)(H,78,100)(H,79,99)(H,80,95)(H,81,101)(H,82,96)/b46-11+/t41-,45?,47-,48?,49?,50-,51-,52-,53-,54-,55?,56?,60-,61?/m0/s1
InChIKeyWQUIFMUZEMMABK-PLYNYAALSA-N
Species of MetaboliteComponentSourceComments
Schizothrix (ncbitaxon:240294) - DOI (10.1016/s0040-4039(00)74436-4)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Schizotrin A (CHEBI:211786) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
[1-[(6S,13S,22S,25E,28S,31S,34S,37S)-6-(3-amino-3-oxopropyl)-34-benzyl-25-ethylidene-9-hydroxy-22,28-bis(hydroxymethyl)-19-[2-(4-methoxyphenyl)ethyl]-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[butanoyl(methyl)amino]propanoate
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