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CHEBI:217778 - Sch 58775

ChEBI IDCHEBI:217778
ChEBI NameSch 58775
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FormulaC70H97Cl2NO39
Net Charge0
Average Mass1647.420
Monoisotopic Mass1645.50148
SMILESCOC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@H](OC=O)[C@H]4O)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O
WURCSWURCS=2.0/6,6,5/[a1122h-1b_1-5_2*OC_6*OC][a221h-1a_1-5_3-4*OC^SO*/3C^RC^RC^ROC(CCCCCC$11/16)O(/14)O(/12)C/10=O/8CO$3/7OC=O/6O][a2112m-1b_1-5_4*OC][a1522m-1b_1-5_3*C][ad122m-1b_1-5_4*OC(CCCCCC$4/9)C(/8)Cl(/7)O(/6)Cl(/5)OC/3=O][ad611m-1a_1-5_3*C_3*NO/2=O_4*OC]/1-2-3-4-5-6/d3n2-d4n2-e1n1*1OC^SC^ROC^RO*2/6O*2/6CC^R$3/12O/4C_a1-b1_a4-c1_c3-d1_e3-f1
InChIInChI=1S/C70H97Cl2NO39/c1-24-15-31(75)16-32(76)40(24)61(84)101-36-22-95-70(57(82)53(36)94-23-74)109-37-21-93-63(46(80)52(37)110-70)107-65-56(91-13)45(79)51(35(102-65)20-88-10)105-64-47(81)55(50(89-11)27(4)98-64)106-66-58(83)68(9)60(30(7)99-66)111-69(112-68)18-33(77)48(28(5)108-69)103-38-17-34(100-39-19-67(8,73(86)87)59(92-14)29(6)97-39)49(26(3)96-38)104-62(85)41-25(2)42(71)44(78)43(72)54(41)90-12/h15-16,23,26-30,33-39,45-53,55-60,63-66,75-83H,17-22H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58-,59+,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1
InChIKeyNJTDGKBSSNFZHZ-NBZATOKKSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (12444681)
ChEBI Ontology
Outgoing Relation(s)
Sch 58775 (CHEBI:217778) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(2R,3'R,3aS,4'R,5'R,6S,7R,7aS)-5'-(2,4-dihydroxy-6-methylbenzoyl)oxy-4'-ormyloxy-3',7-dihydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
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