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CHEBI:213242 - Muscotoxin B

ChEBI IDCHEBI:213242
ChEBI NameMuscotoxin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H92N12O16
Net Charge0
Average Mass1225.453
Monoisotopic Mass1224.67542
SMILESC/C=C1/NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC(C)CN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(O)CCCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C59H92N12O16/c1-8-12-14-20-36(74)27-39-49(77)58(86)63-38(22-23-45(60)75)50(78)61-28-46(76)71-29-32(5)25-44(71)56(84)65-40(26-35-18-15-13-16-19-35)52(80)68-47(33(6)9-2)57(85)67-41(30-72)53(81)62-37(11-4)51(79)66-42(31-73)54(82)69-48(34(7)10-3)59(87)70-24-17-21-43(70)55(83)64-39/h11,13,15-16,18-19,32-34,36,38-44,47-49,72-74,77H,8-10,12,14,17,20-31H2,1-7H3,(H2,60,75)(H,61,78)(H,62,81)(H,63,86)(H,64,83)(H,65,84)(H,66,79)(H,67,85)(H,68,80)(H,69,82)/b37-11+/t32?,33-,34-,36?,38+,39?,40-,41-,42-,43-,44-,47+,48+,49?/m0/s1
InChIKeyIENVYLXDLCRGRL-SIGWKKDNSA-N
Species of MetaboliteComponentSourceComments
Desmonostoc muscorum (ncbitaxon:1179) - PubMed (25621379)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Muscotoxin B (CHEBI:213242) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(6R,13S,19R,22S,25E,28S,31R,34S,37S)-34-benzyl-19,31-bis[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-39-methyl-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide