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CHEBI:219488 - Cyclothiazomycins B2

ChEBI IDCHEBI:219488
ChEBI NameCyclothiazomycins B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H69N21O13S7
Net Charge0
Average Mass1528.826
Monoisotopic Mass1527.34287
SMILESC=C1NC(=O)[C@H]2CSC(=N2)c2csc(n2)-c2ccc3c(n2)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C\C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(NC(=O)C(=CC)NC(=O)C2CSC(=N2)[C@H](CC(N)=O)NC3=O)SC[C@@H](C(=O)O)NC(=O)[C@H]2CSC(=N2)c2csc(n2)-c2csc1n2
InChIInChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6?,29-7+/t25-,30-,32-,33+,34?,35+,39-,40-,61?/m0/s1
InChIKeyGMFKDKZZMAPRGJ-RTTMJQTMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1016/j.bmc.2006.09.006)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyclothiazomycins B2 (CHEBI:219488) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(12S,27S,30R,36S,42E,48S,51S,55S)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid