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CHEBI:226051 - Cadaside A

ChEBI IDCHEBI:226051
ChEBI NameCadaside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC69H99N13O28
Net Charge0
Average Mass1558.614
Monoisotopic Mass1557.67225
SMILESCCC(C)CC/C=C/C=C\C(=O)NC[C@@H](C)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](O)C(=O)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C[C@@H](O)C(=O)O)C(=O)N(C)CC(=O)O[C@@H]1C
InChIInChI=1S/C69H99N13O28/c1-8-34(3)15-12-10-11-13-17-47(85)70-30-36(5)58(96)71-31-48(86)73-40(22-24-50(88)89)59(97)75-42(27-38-18-20-39(83)21-19-38)61(99)79-55-37(6)110-53(94)33-81(7)66(104)44(28-46(84)68(106)107)77-60(98)41(23-25-51(90)91)74-49(87)32-72-63(101)45-16-14-26-82(45)67(105)56(57(95)69(108)109)80-62(100)43(29-52(92)93)76-64(102)54(35(4)9-2)78-65(55)103/h10-11,13,17-21,34-37,40-46,54-57,83-84,95H,8-9,12,14-16,22-33H2,1-7H3,(H,70,85)(H,71,96)(H,72,101)(H,73,86)(H,74,87)(H,75,97)(H,76,102)(H,77,98)(H,78,103)(H,79,99)(H,80,100)(H,88,89)(H,90,91)(H,92,93)(H,106,107)(H,108,109)/b11-10+,17-13-/t34?,35-,36-,37-,40-,41-,42+,43+,44+,45+,46-,54-,55+,56+,57-/m1/s1
InChIKeyHKTPJHSXELPTFT-UBMKZYSCSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cadaside A (CHEBI:226051) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(2S)-1-[[(3S,6S,9R,12S,13R,19S,22R,28S)-9-[(2R)-butan-2-yl]-22-(2-carboxyethyl)-19-[(2R)-2-carboxy-2-hydroxyethyl]-3-[(R)-carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(2R)-2-methyl-3-[[(2Z,4E)-8-methyldeca-2,4-dienoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid