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CHEBI:234383 - premithramycin B-lactone

ChEBI IDCHEBI:234383
ChEBI Namepremithramycin B-lactone
Stars
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC53H72O25
Net Charge0
Average Mass1109.134
Monoisotopic Mass1108.43627
SMILES[H][C@@]12Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]1(O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(=O)OC(C(C)=O)=C(O)[C@H]2OC
WURCSWURCS=2.0/3,5,4/[ad122m-1b_1-5][ad112m-1b_1-5][ad622m-1b_1-5_3*C]/1-1-1-2-3/a1n2-b1n1*1O(CCCCCCCCC$6/11C$3/9)CC^SC^SO*2/15COC=^XCC^SOC/22$14/21O/20CC/26=O/18=O/15C($8/7)O/30=O(/5)O(/4)C_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C53H72O25/c1-18-29(73-34-14-30(42(58)21(4)69-34)74-33-13-28(55)41(57)20(3)68-33)12-26-10-25-11-27-48(67-9)46(62)47(19(2)54)77-51(65)53(27,50(64)39(25)45(61)38(26)40(18)56)78-36-16-32(44(60)23(6)71-36)75-35-15-31(43(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,41-44,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41-,42-,43+,44-,48+,49-,52+,53+/m1/s1
InChIKeyBWNNJKJJQAJRNH-ZGFWTYNKSA-N
ChEBI Ontology
Outgoing Relation(s)
premithramycin B-lactone (CHEBI:234383) is a oligosaccharide (CHEBI:50699)
premithramycin B-lactone (CHEBI:234383) is a ε-lactone (CHEBI:50239)
UniProt Name  Source
premithramycin B-lactoneUniProt
Manual XrefsDatabases
CPD-14354MetaCyc
Citations