CHEBI:80069 - Methylsulfomycin I

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ChEBI Name Methylsulfomycin I
ChEBI ID CHEBI:80069
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C55H54N16O16S2
Net Charge 0
Average Mass 1259.24500
Monoisotopic Mass 1258.33451
InChI InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-
InChIKey AGPXPIZWMMLJPG-CBZXLTCLSA-N
SMILES COC1NC(=O)c2nc(oc2C)\C(NC(=O)C(NC(=O)c2csc(n2)-c2ccc(nc2-c2nc(oc2C)C(=C)NC(=O)C(=C)NC(=O)c2nc(oc2C)\C(NC(=O)c2csc1n2)=C\C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C(C)O)=C\C(C)O
ChEBI Ontology
Outgoing Methylsulfomycin I (CHEBI:80069) is a organic molecular entity (CHEBI:50860)
Manual Xref Database
C15741 KEGG COMPOUND
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