CHEBI:222348 - Nocathiacin I

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Nocathiacin I
ChEBI ID CHEBI:222348
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C61H60N14O18S5
Net Charge 0
Average Mass 1437.530
Monoisotopic Mass 1436.28136
InChI InChI=1S/C61H60N14O18S5/c1-22(48(62)78)63-49(79)31-19-97-57(68-31)42-36(77)12-27-41(70-42)30-17-95-55(65-30)29-16-91-59(84)44-28-15-89-45(46(93-37-13-61(5,86)47(74(6)7)25(4)92-37)60(85)90-14-26-10-9-11-35(38(26)28)75(44)87)43(58-69-32(20-98-58)50(80)64-29)73-52(82)34-21-96-56(67-34)40(24(3)88-8)72-53(83)39(23(2)76)71-51(81)33-18-94-54(27)66-33/h9-12,17-21,23,25,29,37,39,43,45-47,76-77,86-87H,1,13-16H2,2-8H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1
InChIKey FFLJEMWVYVKPDW-UMNFMQIXSA-N
SMILES S1C/2=NC(=C1)C(=O)N[C@@H]3C=4SC=C(N4)C(=O)N[C@H](C=5SC=C(C6=C(C7=NC(C(N[C@H](C(N\C2=C(\OC)/C)=O)[C@H](O)C)=O)=CS7)C=C(O)C(=N6)C=8SC=C(N8)C(=O)NC(C(=O)N)=C)N5)COC(C9=C%10CO[C@@H]3[C@H](O[C@@H]%11O[C@H]([C@@H](N(C)C)[C@](C%11)(O)C)C)C(=O)OCC%12=C%10C(=CC=C%12)N9O)=O
Metabolite of Species Details
Nocardia (NCBI:txid1817) See: PubMed
ChEBI Ontology
Outgoing Nocathiacin I (CHEBI:222348) is a aminoglycoside (CHEBI:47779)
IUPAC Name
N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
Manual Xref Database
10190178 ChemSpider
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