CHEBI:189655 - PS3061

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 PS3061
ChEBI ID CHEBI:189655
Stars This entity has been manually annotated by a third party.
Submitter Jinyang Du
Supplier Information
Download Molfile XML SDF
Formula C53H75BrN8O8
Net Charge 0
Average Mass 1032.135
Monoisotopic Mass 1030.48912
InChI InChI=1S/C53H75BrN8O8/c1-31(2)24-40-50(66)59(10)35(9)53(69)70-46(18-15-23-55)49(65)58-42(26-33(5)6)52(68)60(11)44(27-34(7)8)47(63)57-41(25-32(3)4)51(67)61(12)45(48(64)56-40)28-37-30-62(43-17-14-13-16-39(37)43)29-36-19-21-38(54)22-20-36/h13-14,16-17,19-22,30-35,40-42,44-46H,15,18,24-29H2,1-12H3,(H,56,64)(H,57,63)(H,58,65)
InChIKey YYGUUQZMWURKTR-UHFFFAOYSA-N
SMILES BrC1=C(C(=C(C(N2C(=C(C(C3(N(C(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(OC(=O)C(N(C(=O)C(N(C3=O)[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])(C([H])([H])[H])[H])(C(C(C#N)([H])[H])([H])[H])[H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])[H])([H])[H])C=4C2=C(C(=C(C4[H])[H])[H])[H])[H])([H])[H])C(=C1[H])[H])[H])[H]
ChEBI Ontology
Outgoing PS3061 (CHEBI:189655) is a organic molecular entity (CHEBI:50860)
Manual Xref Database
146047984 ChemIDplus accession
View more database links