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CHEBI:222237 - Ala-geninthiocin

ChEBI IDCHEBI:222237
ChEBI NameAla-geninthiocin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H49N15O14S
Net Charge0
Average Mass1116.100
Monoisotopic Mass1115.33041
SMILESC=C(NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1nc(oc1C)C(=C)NC(=O)[C@H](C(C)C)NC(=O)C(=C)NC(=O)c1coc(n1)C(=CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)c1csc-2n1)C(N)=O
InChIInChI=1S/C50H49N15O14S/c1-12-28-49-61-31(16-78-49)42(72)54-22(7)40(70)63-33(18(2)3)44(74)57-24(9)48-65-35(26(11)79-48)46(76)55-21(6)39(69)56-23(8)47-60-30(15-77-47)36-27(50-62-32(17-80-50)43(73)64-34(25(10)66)45(75)59-28)13-14-29(58-36)41(71)53-20(5)38(68)52-19(4)37(51)67/h12-18,25,33-34,66H,4-9H2,1-3,10-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,76)(H,56,69)(H,57,74)(H,59,75)(H,63,70)(H,64,73)/t25-,33+,34+/m1/s1
InChIKeyBUWWXQACKZTOAC-OCVOMCNHSA-N
Species of MetaboliteComponentSourceComments
Streptomyces marianii (ncbitaxon:1817406) - PubMed (30356080)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ala-geninthiocin (CHEBI:222237) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[(14S,27S)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-[(1R)-1-hydroxyethyl]-33-methyl-24,30,37,40-tetramethylidene-27-propan-2-yl-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]-N-(3-hydroxy-3-iminoprop-1-en-2-yl)prop-2-enimidic acid