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CHEBI:32048 - Premithramycin A3

Default Structure
ChEBI IDCHEBI:32048
ChEBI NamePremithramycin A3
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC41H52O18
Net Charge0
Average Mass832.849
Monoisotopic Mass832.31536
SMILES[H][C@@]12Cc3cc4cc(O)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)C(C(C)=O)=C(O)[C@H]2OC
WURCSWURCS=2.0/3,3,2/[ad122m-1b_1-5_1*OC^RC^SC(CCCCCCCCC$9/14C$6/12)O(/11)C(/10)O(/8)O(/7)C$3/20=O/4C^SC=^XCCC/25=O/24C$3/28=O/23O/22OC][ad112m-1b_1-5][ad622m-1b_1-5_3*C]/1-2-3/a3-b1_b3-c1
InChIInChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1
InChIKeyCPBYUTXQMSKGLY-JUEXJKKASA-N
ChEBI Ontology
Outgoing Relation(s)
Premithramycin A3 (CHEBI:32048) is a oligosaccharide (CHEBI:50699)
Synonym  Source
Premithramycin A3KEGG COMPOUND
Manual XrefsDatabases
C12387KEGG COMPOUND