CHEBI:203596 - Thielocin-A2beta

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thielocin-A2beta
ChEBI ID CHEBI:203596
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C64H70O21
Net Charge 0
Average Mass 1175.243
Monoisotopic Mass 1174.44096
InChI InChI=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
InChIKey QABMLKAHDGUYFH-IXEHMNMPSA-N
SMILES O=C1C(=C([C@@](O)(C)[C@]2([C@@]1(CC=3C(=C(C(=O)OC4=C(C(OC)=C(C(=O)OC5=C(C(OC)=C(C(=O)O)C(=C5C)C)C)C(=C4C)C)C)C(=C(C3O2)C)O)C)C)O)C)C(=O)OC6=C(C(OC)=C(C(=O)OC7=C(C(OC)=C(C(=O)O)C(=C7C)C)C)C(=C6C)C)C
Metabolite of Species Details
Thielavia (NCBI:txid35719) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78437032 ChemSpider
View more database links