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CHEBI:219475 - CDA1b

ChEBI IDCHEBI:219475
ChEBI NameCDA1b
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H79N14O29P
Net Charge0
Average Mass1563.401
Monoisotopic Mass1562.48750
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](OP(=O)(O)O)C(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)O[C@@H]1C
InChIInChI=1S/C66H79N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,24-25,28,37-44,50-54,68-69,81-82H,3,8,17-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106)/t28-,37+,38-,39+,40+,41+,42+,43+,44?,50+,51-,52-,53?,54+/m1/s1
InChIKeyLUYIOBWFMDELAR-NMJWYASFSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coelicolor A3(2) (ncbitaxon:100226) - 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)
CDA1b (CHEBI:219475) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-amino-2-oxo-1-phosphonooxyethyl]-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]propanoic acid
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