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CHEBI:217237 - Thioholgamide A

ChEBI IDCHEBI:217237
ChEBI NameThioholgamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H85N14O10S6
Net Charge+1
Average Mass1306.786
Monoisotopic Mass1305.48919
SMILESCSCCC(NC(=S)C(NC(=O)C(C)=O)C(C)C)C(=S)NC(C)C(=O)NC(C)C(=S)NC(C)C(=S)NC(C)C(=O)NC1C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)NC(C(O)c2c[n+](C)cn2C)C(=O)NC=CSC1C
InChIInChI=1S/C56H84N14O10S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-23-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(82)33(9)62-53(81)32(8)59-45(73)30(6)61-55(83)37(20-22-85-14)64-56(84)41(28(3)4)66-48(76)34(10)71/h15-19,21,23,25-33,35,37-38,40-44,72H,20,22,24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84)/p+1
InChIKeyFRMXVRMEEBFTBC-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (28981254)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thioholgamide A (CHEBI:217237) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
N-[9-benzyl-6-[(1,3-dimethylimidazol-1-ium-4-yl)-hydroxymethyl]-12,19-dimethyl-5,8,11,14,17-pentaoxo-15-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadec-2-en-18-yl]-2-[2-[2-[2-[[2-[[3-methyl-2-(2-oxopropanoylamino)butanethioyl]amino]-4-methylsulanylbutanethioyl]amino]propanoylamino]propanethioylamino]propanethioylamino]propanamide