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CHEBI:218650 - Sch 20562

ChEBI IDCHEBI:218650
ChEBI NameSch 20562
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H96N12O21
Net Charge0
Average Mass1357.524
Monoisotopic Mass1356.68130
SMILESC/C=C(/NC(=O)C[C@H](O)CCCCCCCCCCC)C(=O)N[C@@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N/C(=C/C)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H]([C@H](C)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N[C@@H](Cc2cncn2)C(=O)O[C@@H]1C
InChIInChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1
InChIKeyJZKVLKBVTSOCID-NJJAETPXSA-N
Species of MetaboliteComponentSourceComments
Aeromonas (ncbitaxon:642) - PubMed (10395274)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sch 20562 (CHEBI:218650) is a cyclodepsipeptide (CHEBI:35213)
Sch 20562 (CHEBI:218650) is a glycoside (CHEBI:24400)
IUPAC Name 
(3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide
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