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CHEBI:181682 - Puwainaphycin D

ChEBI IDCHEBI:181682
ChEBI NamePuwainaphycin D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC57H97ClN12O15
Net Charge0
Average Mass1225.925
Monoisotopic Mass1224.68849
SMILES[H][C@]1([C@@H](C)CCCCCCCCCC(Cl)CC)NC(=O)[C@]2([H])CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@]([H])([C@H](C)OC)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@]([H])([C@H](C)O)NC(=O)/C(=C\C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1O
InChIInChI=1S/C57H97ClN12O15/c1-12-35(58)23-20-18-16-14-15-17-19-22-32(7)45-48(75)55(82)66-44(31(5)6)52(79)62-36(13-2)50(77)68-46(33(8)71)54(81)65-43(30(3)4)53(80)63-37(25-26-40(59)72)49(76)61-29-42(74)64-47(34(9)85-11)57(84)69(10)39(28-41(60)73)56(83)70-27-21-24-38(70)51(78)67-45/h13,30-35,37-39,43-48,71,75H,12,14-29H2,1-11H3,(H2,59,72)(H2,60,73)(H,61,76)(H,62,79)(H,63,80)(H,64,74)(H,65,81)(H,66,82)(H,67,78)(H,68,77)/b36-13+/t32-,33-,34-,35?,37-,38-,39-,43-,44-,45+,46-,47-,48+/m0/s1
InChIKeyQEQPUTKQRURHAG-RMKUKBDQSA-N
Species of MetaboliteComponentSourceComments
Anabaena (ncbitaxon:1163) - DOI (10.1016/s0040-4020(01)92264-1)
ChEBI Ontology
Outgoing Relation(s)
Puwainaphycin D (CHEBI:181682) is a azamacrocycle (CHEBI:52898)
Puwainaphycin D (CHEBI:181682) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Names 
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-12-chlorotetradecan-2-yl]-21-ethylidene-27-hydroxy-18-[(1S)-1-hydroxyethyl]-6-[(1S)-1-methoxyethyl]-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-15,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-12-chlorotetradecan-2-yl]-21-ethylidene-27-hydroxy-18-[(1S)-1-hydroxyethyl]-6-(1-methoxyethyl)-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-15,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
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