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CHEBI:210114 - Litoralimycin B

ChEBI IDCHEBI:210114
ChEBI NameLitoralimycin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC45H42N14O9S4
Net Charge0
Average Mass1051.188
Monoisotopic Mass1050.21420
SMILESC=C(NC(=O)c1ccc2c(n1)-c1nc(oc1C)C(=C)NC(=O)C(=C)NC(=O)c1csc(n1)/C(=C/C)NC(=O)c1csc(n1)[C@H](C)NC(=O)c1csc(n1)CNC(=O)[C@H](C(C)C)NC(=O)c1csc-2n1)C(N)=O
InChIInChI=1S/C45H42N14O9S4/c1-9-24-45-57-27(16-72-45)38(64)49-19(5)35(61)50-20(6)42-59-32(22(8)68-42)33-23(10-11-25(53-33)36(62)48-18(4)34(46)60)44-56-29(15-71-44)40(66)58-31(17(2)3)41(67)47-12-30-52-26(13-69-30)37(63)51-21(7)43-55-28(14-70-43)39(65)54-24/h9-11,13-17,21,31H,4-6,12H2,1-3,7-8H3,(H2,46,60)(H,47,67)(H,48,62)(H,49,64)(H,50,61)(H,51,63)(H,54,65)(H,58,66)/b24-9-/t21-,31-/m0/s1
InChIKeyLMYDWBPECWAMGE-RDNUJPLOSA-N
Species of MetaboliteComponentSourceComments
Streptomonospora litoralis (ncbitaxon:2498135) - PubMed (32466459)
ChEBI Ontology
Outgoing Relation(s)
Litoralimycin B (CHEBI:210114) is a azamacrocycle (CHEBI:52898)
Litoralimycin B (CHEBI:210114) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(14S,24S,31Z)-N-(3-amino-3-oxoprop-1-en-2-yl)-31-ethylidene-24,44-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-14-propan-2-yl-43-oxa-9,19,26,33-tetrathia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
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85696859ChemSpider