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CHEBI:215804 - DaCDA4a

ChEBI IDCHEBI:215804
ChEBI NameDaCDA4a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H70N14O24
Net Charge0
Average Mass1383.305
Monoisotopic Mass1382.46874
SMILESC[C@H](CC(=O)O)[C@H]1NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H](NC(=O)[C@H](N)CO)[C@H](C)OC(=O)/C(=C/c2cnc3ccccc23)NC1=O
InChIInChI=1S/C61H70N14O24/c1-25(15-42(79)80)46-57(94)71-40(17-29-22-65-35-10-6-4-8-32(29)35)61(98)99-26(2)47(74-52(89)33(62)24-76)58(95)69-36(16-28-21-64-34-9-5-3-7-31(28)34)54(91)67-38(19-44(83)84)55(92)68-39(20-45(85)86)56(93)75-48(27-11-13-30(77)14-12-27)59(96)70-37(18-43(81)82)53(90)66-23-41(78)72-49(60(97)73-46)50(87)51(63)88/h3-14,17,21-22,25-26,33,36-39,46-50,64-65,76-77,87H,15-16,18-20,23-24,62H2,1-2H3,(H2,63,88)(H,66,90)(H,67,91)(H,68,92)(H,69,95)(H,70,96)(H,71,94)(H,72,78)(H,73,97)(H,74,89)(H,75,93)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/b40-17-/t25-,26+,33-,36+,37-,38-,39-,46-,47-,48+,49+,50-/m1/s1
InChIKeySXWABCYXSDCIOK-HKWABRBASA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (32585063)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
DaCDA4a (CHEBI:215804) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-3-[(3Z,6R,9S,15R,18S,21R,24R,27S,30R,31S)-9-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-30-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid