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CHEBI:213717 - Minutibetaamide J

ChEBI IDCHEBI:213717
ChEBI NameMinutibetaamide J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H91ClN12O16
Net Charge0
Average Mass1199.843
Monoisotopic Mass1198.63645
SMILESC/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCC(Cl)CC)NC(=O)[C@@H]2CCCN2C(=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@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C54H91ClN12O16/c1-11-32(55)20-17-15-13-14-16-19-28(5)41-45(73)52(80)62-40(27(3)4)49(77)59-33(12-2)47(75)64-43(30(7)69)51(79)65-42(29(6)68)50(78)60-34(22-23-37(56)70)46(74)58-26-39(72)61-44(31(8)83-10)54(82)66(9)36(25-38(57)71)53(81)67-24-18-21-35(67)48(76)63-41/h12,27-32,34-36,40-45,68-69,73H,11,13-26H2,1-10H3,(H2,56,70)(H2,57,71)(H,58,74)(H,59,77)(H,60,78)(H,61,72)(H,62,80)(H,63,76)(H,64,75)(H,65,79)/b33-12+/t28-,29+,30+,31+,32?,34-,35-,36-,40-,41+,42-,43-,44-,45+/m0/s1
InChIKeyNIDDARZGUNVVRQ-ORFYYFLYSA-N
Species of MetaboliteComponentSourceComments
Anabaena (ncbitaxon:1163) - PubMed (22980217)
ChEBI Ontology
Outgoing Relation(s)
Minutibetaamide J (CHEBI:213717) is a azamacrocycle (CHEBI:52898)
Minutibetaamide J (CHEBI:213717) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-10-chlorododecan-2-yl]-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
Manual XrefsDatabases
28647182ChemSpider