CHEBI:197721 - Sch 49088

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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 Sch 49088
ChEBI ID CHEBI:197721
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C88H123Cl2NO39
Net Charge 0
Average Mass 1889.820
Monoisotopic Mass 1887.70493
InChI InChI=1S/C88H123Cl2NO39/c1-18-36(2)23-25-50(47-26-37(3)22-24-45(47)20-19-21-55(95)96)129-91-85(11)31-57(114-43(9)76(85)108-17)117-51-29-56(113-40(6)67(51)121-80(103)59-39(5)60(89)62(97)61(90)72(59)106-15)120-66-42(8)125-87(30-49(66)94)128-77-44(10)116-84(75(101)86(77,12)130-87)123-73-65(100)82(115-41(7)68(73)105-14)122-69-52(32-104-13)119-83(74(107-16)63(69)98)124-81-64(99)70-54(33-109-81)126-88(127-70)78-71(110-35-111-78)53(34-112-88)118-79(102)58-38(4)27-46(92)28-48(58)93/h19-20,22,24,26-28,36,40-44,49-54,56-57,63-71,73-78,81-84,91-94,97-101H,18,21,23,25,29-35H2,1-17H3,(H,95,96)/b20-19+/t36?,40-,41-,42-,43+,44-,49-,50?,51-,52-,53-,54+,56+,57+,63+,64-,65-,66-,67-,68+,69-,70-,71+,73-,74+,75-,76+,77-,78-,81+,82+,83+,84+,85+,86-,87-,88-/m1/s1
InChIKey PDHAFGZSGWUAHJ-BXAGPYBQSA-N
SMILES ClC1=C(OC)C(=C(C)C(=C1O)Cl)C(=O)O[C@H]2[C@H](O[C@@H]3O[C@H]([C@H](OC)[C@](C3)(NOC(C4=C(C=CC(=C4)C)/C=C/CC(=O)O)CCC(CC)C)C)C)C[C@H](O[C@H]5[C@H](O)C[C@@]6(O[C@@]7([C@H](O)[C@H](O[C@H]8[C@@H](OC)[C@H](O[C@H]([C@@H]8O)O[C@H]9[C@H](O)[C@H](OC)[C@H](O[C@@H]%10OC[C@@H]%11O[C@]%12(O[C@H]%11[C@H]%10O)OC[C@@H](OC(=O)C%13=C(O)C=C(O)C=C%13C)[C@H]%14[C@H]%12OCO%14)O[C@@H]9COC)C)O[C@@H]([C@H]7O6)C)C)O[C@@H]5C)O[C@@H]2C
Metabolite of Species Details
Micromonospora carbonacea (NCBI:txid47853) See: DOI
ChEBI Ontology
Outgoing Sch 49088 (CHEBI:197721) is a oligosaccharide (CHEBI:50699)
IUPAC Name
(E)-4-[2-[1-[[(2S,3R,4S,6S)-6-[(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-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(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-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-2-methyloxan-4-yl]oxy-3-methoxy-2,4-dimethyloxan-4-yl]amino]oxy-4-methylhexyl]-4-methylphenyl]but-3-enoic acid
Manual Xref Database
8164771 ChemSpider
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