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CHEBI:224518 - Stechlisin E2

ChEBI IDCHEBI:224518
ChEBI NameStechlisin E2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H118N12O20
Net Charge0
Average Mass1423.756
Monoisotopic Mass1422.85853
SMILESCCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C
InChIInChI=1S/C68H118N12O20/c1-15-17-18-19-20-21-42(82)33-53(84)70-46(28-35(3)4)60(91)72-44(23-26-54(85)86)59(90)80-57-41(14)100-68(99)45(24-27-55(87)88)73-66(97)56(40(13)16-2)79-64(95)50(32-39(11)12)74-58(89)43(22-25-52(69)83)71-61(92)47(29-36(5)6)76-65(96)51(34-81)78-63(94)48(30-37(7)8)75-62(93)49(31-38(9)10)77-67(57)98/h35-51,56-57,81-82H,15-34H2,1-14H3,(H2,69,83)(H,70,84)(H,71,92)(H,72,91)(H,73,97)(H,74,89)(H,75,93)(H,76,96)(H,77,98)(H,78,94)(H,79,95)(H,80,90)(H,85,86)(H,87,88)/t40-,41+,42-,43+,44+,45-,46+,47-,48+,49+,50-,51+,56-,57+/m0/s1
InChIKeyHPJIGCCEYVHLSS-KNHRAITDSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (32822175)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Stechlisin E2 (CHEBI:224518) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-[[(2R)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid