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CHEBI:224089 - Clonostachysin B

ChEBI IDCHEBI:224089
ChEBI NameClonostachysin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H89N9O10
Net Charge0
Average Mass1024.359
Monoisotopic Mass1023.67324
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C)C(=O)N1C
InChIInChI=1S/C54H89N9O10/c1-19-34(7)45-53(71)57(12)37(10)49(67)56(11)31-44(64)58(13)43(29-33(5)6)52(70)63-27-21-22-40(63)50(68)59(14)41(30-38-23-25-39(73-18)26-24-38)47(65)55-36(9)48(66)61(16)46(35(8)20-2)54(72)60(15)42(28-32(3)4)51(69)62(45)17/h23-26,32-37,40-43,45-46H,19-22,27-31H2,1-18H3,(H,55,65)/t34-,35-,36-,37-,40-,41-,42-,43-,45-,46-/m0/s1
InChIKeyJLHTWKAMOWZDGJ-YWGLPWFXSA-N
Species of MetaboliteComponentSourceComments
Clonostachys (ncbitaxon:110564) - PubMed (15835726)
ChEBI Ontology
Outgoing Relation(s)
Clonostachysin B (CHEBI:224089) is a azamacrocycle (CHEBI:52898)
Clonostachysin B (CHEBI:224089) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,25-nonamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
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