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CHEBI:198382 - KB425796-A

ChEBI IDCHEBI:198382
ChEBI NameKB425796-A
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SubmitterMetaboLights
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FormulaC79H115N19O18
Net Charge0
Average Mass1618.904
Monoisotopic Mass1617.86675
SMILESCC(C)CCCCCCCCCC1CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2cncn2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2cnc3ccc(O)cc23)C(=O)NCC(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O1
InChIInChI=1S/C79H115N19O18/c1-44(2)19-12-10-8-7-9-11-13-20-51-35-63(100)90-56(23-16-28-80)72(108)94-60(33-49-39-82-43-89-49)74(110)97-69(46(5)6)77(113)98-30-18-25-62(98)75(111)88-41-64(101)91-57(24-17-29-83-79(81)115)73(109)93-59(32-48-38-85-55-27-26-50(99)34-53(48)55)71(107)86-40-65(102)92-58(31-47-37-84-54-22-15-14-21-52(47)54)70(106)87-42-66(103)96-68(45(3)4)76(112)95-61(36-67(104)105)78(114)116-51/h14-15,21-22,26-27,34,37-39,43-46,51,56-62,68-69,84-85,99H,7-13,16-20,23-25,28-33,35-36,40-42,80H2,1-6H3,(H,82,89)(H,86,107)(H,87,106)(H,88,111)(H,90,100)(H,91,101)(H,92,102)(H,93,109)(H,94,108)(H,95,112)(H,96,103)(H,97,110)(H,104,105)(H3,81,83,115)/t51?,56-,57-,58-,59-,60-,61-,62-,68-,69-/m0/s1
InChIKeyJHVZOPAAIYXZCE-LGJLPRRQSA-N
Species of MetaboliteComponentSourceComments
Paenibacillus (ncbitaxon:44249) - PubMed (23778117)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
KB425796-A (CHEBI:198382) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,9S,16S,19S,25S,31S,34S,40S)-9-(3-aminopropyl)-34-[3-(carbamoylamino)propyl]-31-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-13-(10-methylundecyl)-2,5,8,11,15,18,21,24,27,30,33,36,39-tridecaoxo-3,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23,26,29,32,35,38-dodecazabicyclo[38.3.0]tritetracontan-16-yl]acetic acid
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