CHEBI:206096 - Thiazomycin B

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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 Thiazomycin B
ChEBI ID CHEBI:206096
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H43N13O15S5
Net Charge 0
Average Mass 1250.290
Monoisotopic Mass 1249.16051
InChI InChI=1S/C52H43N13O15S5/c1-17(40(53)69)54-41(70)26-14-84-49(60-26)36-30(67)8-21-34(62-36)25-12-82-47(57-25)24-11-80-51(75)35-22-10-78-39(38(68)52(76)79-9-20-6-5-7-23(55-35)31(20)22)37(50-61-27(15-85-50)42(71)56-24)65-44(73)29-16-83-48(59-29)33(19(3)77-4)64-45(74)32(18(2)66)63-43(72)28-13-81-46(21)58-28/h5-8,12-16,18,24,32,37-39,55,66-68H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,56,71)(H,63,72)(H,64,74)(H,65,73)/t18-,24+,32+,37+,38+,39+/m1/s1
InChIKey OOHKUNIJVRTPMS-ZQRHLILJSA-N
SMILES S1C2=NC(=C1)C(=O)N[C@@H]3C=4SC=C(N4)C(=O)N[C@H](C=5SC=C(C6=C(C7=NC(C(N[C@H](C(NC2=C(OC)C)=O)[C@H](O)C)=O)=CS7)C=C(O)C(=N6)C=8SC=C(N8)C(=O)NC(C(=O)N)=C)N5)COC(C9=C%10CO[C@@H]3[C@H](O)C(=O)OCC%11=C%10C(=CC=C%11)N9)=O
Metabolite of Species Details
Actinokineospora fastidiosa (NCBI:txid1816) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Thiazomycin B (CHEBI:206096) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name
N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,28S,29S,30S)-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
Manual Xref Database
78440335 ChemSpider
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