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CHEBI:203923 - Sch 58761

ChEBI IDCHEBI:203923
ChEBI NameSch 58761
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FormulaC70H96Cl3NO38
Net Charge0
Average Mass1665.866
Monoisotopic Mass1663.46759
SMILESCOC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)c(Cl)c5O)[C@@H]5OCO[C@H]54)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)C(/14)O(/13)Cl(/12)O/10=O/8CO$3/7OCO$6][a1221m-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/C70H96Cl3NO38/c1-23-15-30(75)41(72)43(77)38(23)61(83)101-34-21-95-70(60-53(34)93-22-94-60)109-35-20-92-63(46(80)52(35)110-70)107-65-56(90-13)45(79)51(33(102-65)19-87-10)105-64-47(81)55(50(88-11)26(4)98-64)106-66-57(82)68(9)59(29(7)99-66)111-69(112-68)17-31(76)48(27(5)108-69)103-36-16-32(100-37-18-67(8,74(85)86)58(91-14)28(6)97-37)49(25(3)96-36)104-62(84)39-24(2)40(71)44(78)42(73)54(39)89-12/h15,25-29,31-37,45-53,55-60,63-66,75-82H,16-22H2,1-14H3/t25-,26+,27-,28+,29-,31-,32-,33-,34-,35+,36+,37+,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
InChIKeyIWKRNDGQJUXDNZ-ZRFLIYSHSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - DOI (10.1016/s0040-4039(00)01123-0)
ChEBI Ontology
Outgoing Relation(s)
Sch 58761 (CHEBI:203923) 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-[(2R,3S,4S,5R,6S)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(3-chloro-2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-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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