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CHEBI:226057 - Cadaside B

ChEBI IDCHEBI:226057
ChEBI NameCadaside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H97N13O28
Net Charge0
Average Mass1544.587
Monoisotopic Mass1543.65660
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)CNC(=O)/C=C\C=C\CCC(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](C[C@@H](O)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C68H97N13O28/c1-8-34(4)53-63(101)75-42(28-51(91)92)61(99)79-55(56(94)68(107)108)66(104)81-25-13-15-44(81)62(100)71-31-48(86)73-40(22-24-50(89)90)59(97)76-43(27-45(83)67(105)106)65(103)80(7)32-52(93)109-36(6)54(64(102)77-53)78-60(98)41(26-37-17-19-38(82)20-18-37)74-58(96)39(21-23-49(87)88)72-47(85)30-70-57(95)35(5)29-69-46(84)16-12-10-9-11-14-33(2)3/h9-10,12,16-20,33-36,39-45,53-56,82-83,94H,8,11,13-15,21-32H2,1-7H3,(H,69,84)(H,70,95)(H,71,100)(H,72,85)(H,73,86)(H,74,96)(H,75,101)(H,76,97)(H,77,102)(H,78,98)(H,79,99)(H,87,88)(H,89,90)(H,91,92)(H,105,106)(H,107,108)/b10-9+,16-12-/t34-,35-,36-,39-,40-,41+,42+,43+,44+,45-,53-,54+,55+,56-/m1/s1
InChIKeyBCKHSEAEFWMDKN-JBUYWEPMSA-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 B (CHEBI:226057) 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-methylnona-2,4-dienoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid