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CHEBI:203596 - Thielocin-A2beta

Default Structure
ChEBI IDCHEBI:203596
ChEBI NameThielocin-A2beta
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H70O21
Net Charge0
Average Mass1175.243
Monoisotopic Mass1174.44096
SMILESCOc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)C3=C(C)[C@](C)(O)[C@]4(O)Oc5c(C)c(O)c(C(=O)Oc6c(C)c(C)c(C(=O)Oc7c(C)c(C)c(C(=O)O)c(OC)c7C)c(OC)c6C)c(C)c5C[C@]4(C)C3=O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIInChI=1S/C64H70O21/c1-23-27(5)46(33(11)51(77-18)40(23)56(67)68)82-59(72)42-25(3)29(7)48(35(13)53(42)79-20)81-58(71)39-31(9)38-22-62(16)55(66)44(37(15)63(17,75)64(62,76)85-50(38)32(10)45(39)65)61(74)84-49-30(8)26(4)43(54(80-21)36(49)14)60(73)83-47-28(6)24(2)41(57(69)70)52(78-19)34(47)12/h65,75-76H,22H2,1-21H3,(H,67,68)(H,69,70)/t62-,63+,64-/m1/s1
InChIKeyQABMLKAHDGUYFH-IXEHMNMPSA-N
Species of MetaboliteComponentSourceComments
Thielavia (ncbitaxon:35719) - PubMed (7706119)
ChEBI Ontology
Outgoing Relation(s)
Thielocin-A2beta (CHEBI:203596) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
4-[4-[(5S,8aR,10aR)-7-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-3,5,10a-trihydroxy-1,4,5,6,8a-pentamethyl-8-oxo-9H-xanthene-2-carbonyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
Manual XrefsDatabases
78437032ChemSpider