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CHEBI:224513 - Stechlisin D3

ChEBI IDCHEBI:224513
ChEBI NameStechlisin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC67H116N12O20
Net Charge0
Average Mass1409.729
Monoisotopic Mass1408.84288
SMILESCCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=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](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C
InChIInChI=1S/C67H116N12O20/c1-15-16-17-18-19-20-41(81)31-53(83)69-44(25-34(2)3)58(89)76-50(32-55(86)87)64(95)79-56-40(14)99-67(98)43(22-24-54(84)85)71-60(91)46(27-36(6)7)73-61(92)47(28-37(8)9)72-57(88)42(21-23-52(68)82)70-59(90)45(26-35(4)5)75-65(96)51(33-80)78-63(94)48(29-38(10)11)74-62(93)49(30-39(12)13)77-66(56)97/h34-51,56,80-81H,15-33H2,1-14H3,(H2,68,82)(H,69,83)(H,70,90)(H,71,91)(H,72,88)(H,73,92)(H,74,93)(H,75,96)(H,76,89)(H,77,97)(H,78,94)(H,79,95)(H,84,85)(H,86,87)/t40-,41+,42-,43+,44-,45+,46+,47+,48-,49-,50-,51-,56-/m1/s1
InChIKeyHXUJSZUFTCICIQ-HDBYJYEHSA-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 D3 (CHEBI:224513) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-4-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-6,9,15,21,24-pentakis(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]-3-[[(2R)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid