CHEBI:203923 - Sch 58761

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 58761
ChEBI ID CHEBI:203923
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C70H96Cl3NO38
Net Charge 0
Average Mass 1665.860
Monoisotopic Mass 1663.46759
InChI InChI=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
InChIKey IWKRNDGQJUXDNZ-ZRFLIYSHSA-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)([N+](=O)[O-])C)C)C[C@H](O[C@H]4[C@H](O)C[C@@]5(O[C@@]6([C@H](O)[C@H](O[C@@H]7[C@H](OC)[C@@H](O[C@@H]([C@H]7O)O[C@H]8[C@H](O)[C@H](OC)[C@H](O[C@@H]9OC[C@@H]%10O[C@]%11(O[C@H]%10[C@H]9O)OC[C@@H](OC(=O)C%12=C(O)C(Cl)=C(O)C=C%12C)[C@H]%13[C@H]%11OCO%13)O[C@@H]8COC)C)O[C@@H]([C@H]6O5)C)C)O[C@@H]4C)O[C@@H]2C
Metabolite of Species Details
Micromonospora (NCBI:txid1873) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
8924399 ChemSpider
View more database links