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CHEBI:222042 - Fabclavine IIb

ChEBI IDCHEBI:222042
ChEBI NameFabclavine IIb
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC65H119N15O12
Net Charge0
Average Mass1302.760
Monoisotopic Mass1301.91626
SMILESCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCC[C@@H](O)CCNC(=O)C[C@@H](O)[C@@H]1CCCN1C(=O)C1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc2cncn2)NC(=O)C[C@H](N)C(=O)O)CC(=O)NC1C
InChIInChI=1S/C65H119N15O12/c1-43(66)24-15-7-3-8-16-25-45(67)26-17-9-4-10-18-27-46(68)28-19-11-5-12-20-29-47(69)30-21-13-6-14-22-31-49(81)33-34-73-57(84)40-55(82)54-32-23-35-80(54)64(90)60-44(2)75-59(86)39-53(62(88)77-52(38-56(71)83)63(89)79-60)78-61(87)51(36-48-41-72-42-74-48)76-58(85)37-50(70)65(91)92/h41-47,49-55,60,81-82H,3-40,66-70H2,1-2H3,(H2,71,83)(H,72,74)(H,73,84)(H,75,86)(H,76,85)(H,77,88)(H,78,87)(H,79,89)(H,91,92)/t43?,44?,45?,46?,47?,49-,50+,51+,52+,53-,54+,55-,60?/m1/s1
InChIKeyOEHVIVCEBYGFLN-AGVPJKSLSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus budapestensis (ncbitaxon:290110) - PubMed (24532262)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Fabclavine IIb (CHEBI:222042) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-amino-4-[[(2S)-1-[[(6S,9R)-6-(2-amino-2-oxoethyl)-3-[(2S)-2-[(1R)-1-hydroxy-3-oxo-3-[[(3R)-11,19,27,35-tetraamino-3-hydroxyhexatriacontyl]amino]propyl]pyrrolidine-1-carbonyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid