EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:200831 - CDA4b

ChEBI IDCHEBI:200831
ChEBI NameCDA4b
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC67H80N14O26
Net Charge0
Average Mass1497.449
Monoisotopic Mass1496.53682
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]([C@H](C)CC(=O)O)C(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)O[C@@H]1C
InChIInChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28-,29-,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1
InChIKeyXBPJBGYZBLYHLT-HFAZLTOXSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coelicolor (ncbitaxon:1902) - DOI (10.1002/anie.199704981)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
CDA4b (CHEBI:200831) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-3-[(3S,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]-3,27-bis(1H-indol-3-ylmethyl)-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
Manual XrefsDatabases
78442519ChemSpider