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CHEBI:227726 - Clonostachysin A

ChEBI IDCHEBI:227726
ChEBI NameClonostachysin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H87N9O10
Net Charge0
Average Mass1010.332
Monoisotopic Mass1009.65759
SMILESCC[C@H](C)[C@H]1C(=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)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C
InChIInChI=1S/C53H87N9O10/c1-19-34(8)45-53(71)56(12)36(10)48(66)55(11)30-43(63)57(13)42(28-32(4)5)51(69)62-26-20-21-39(62)49(67)58(14)40(29-37-22-24-38(72-18)25-23-37)46(64)54-35(9)47(65)60(16)44(33(6)7)52(70)59(15)41(27-31(2)3)50(68)61(45)17/h22-25,31-36,39-42,44-45H,19-21,26-30H2,1-18H3,(H,54,64)/t34-,35-,36-,39-,40-,41-,42-,44-,45-/m0/s1
InChIKeyCUPJMPGVPHAKED-CBQDEJQESA-N
Species of MetaboliteComponentSourceComments
Clonostachys (ncbitaxon:110564) - PubMed (15835726)
ChEBI Ontology
Outgoing Relation(s)
Clonostachysin A (CHEBI:227726) is a azamacrocycle (CHEBI:52898)
Clonostachysin A (CHEBI:227726) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(3S,9S,12S,15S,18S,21S,24S,27S)-12-[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,25-nonamethyl-3,15-bis(2-methylpropyl)-18-propan-2-yl-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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