EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:219679 - CDA3a

ChEBI IDCHEBI:219679
ChEBI NameCDA3a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H76N14O26
Net Charge0
Average Mass1481.406
Monoisotopic Mass1480.50552
SMILESCCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](Cc2cnc3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N/C(=C\c2cnc3ccccc23)C(=O)O[C@@H]1C
InChIInChI=1S/C66H76N14O26/c1-3-8-44-54(106-44)65(103)77-43(27-81)61(99)79-50-28(2)105-66(104)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(95)37(17-18-46(84)85)71-64(102)52(53(92)55(67)93)78-45(83)26-70-56(94)39(21-47(86)87)75-63(101)51(29-13-15-32(82)16-14-29)80-60(98)41(23-49(90)91)73-59(97)40(22-48(88)89)72-58(96)38(74-62(50)100)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82,92H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,93)(H,70,94)(H,71,102)(H,72,96)(H,73,97)(H,74,100)(H,75,101)(H,76,95)(H,77,103)(H,78,83)(H,79,99)(H,80,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44?,50+,51-,52-,53+,54?/m1/s1
InChIKeySLGCKWXDQZMUCF-SSNLTMHJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coelicolor A3(2) (ncbitaxon:100226) - PubMed (12445768)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
CDA3a (CHEBI:219679) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-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
Manual XrefsDatabases
78443604ChemSpider