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CHEBI:215793 - DaCDA3a

ChEBI IDCHEBI:215793
ChEBI NameDaCDA3a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H68N14O24
Net Charge0
Average Mass1369.278
Monoisotopic Mass1368.45309
SMILESC[C@@H]1OC(=O)/C(=C/c2cnc3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=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]1NC(=O)[C@H](N)CO
InChIInChI=1S/C60H68N14O24/c1-25-46(73-51(88)32(61)24-75)57(94)69-36(16-27-21-63-33-8-4-2-6-30(27)33)54(91)67-38(19-44(82)83)55(92)68-39(20-45(84)85)56(93)74-47(26-10-12-29(76)13-11-26)58(95)70-37(18-43(80)81)52(89)65-23-41(77)72-48(49(86)50(62)87)59(96)66-35(14-15-42(78)79)53(90)71-40(60(97)98-25)17-28-22-64-34-9-5-3-7-31(28)34/h2-13,17,21-22,25,32,35-39,46-49,63-64,75-76,86H,14-16,18-20,23-24,61H2,1H3,(H2,62,87)(H,65,89)(H,66,96)(H,67,91)(H,68,92)(H,69,94)(H,70,95)(H,71,90)(H,72,77)(H,73,88)(H,74,93)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/b40-17-/t25-,32+,35+,36-,37+,38+,39+,46+,47-,48-,49+/m0/s1
InChIKeyDDLGAACLQHLVHW-CRARVMMQSA-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)
DaCDA3a (CHEBI:215793) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
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]propanoic acid