CHEBI:189661 - RapaLink-1

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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 RapaLink-1
ChEBI ID CHEBI:189661
Stars This entity has been manually annotated by a third party.
Submitter Jinyang Du
Supplier Information
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Formula C91H138N12O24
Net Charge 0
Average Mass 1784.165
Monoisotopic Mass 1782.99469
InChI InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,83-84,107,111H,14-17,20-22,24-25,27-50,52-53,55-56,58H2,1-10H3,(H2,93,97)(H,94,105)(H2,92,95,96)/b13-11-,18-12-,61-19-,65-51-/t60-,62-,63-,64-,66-,67-,70+,72-,75?,76-,77+,78-,83+,84+,91-/m1/s1
InChIKey QDOGZMBPRITPMZ-PKZGRWOKSA-N
SMILES O([C@@]1([C@](OC([H])([H])[H])(C([C@](C(C1([H])[H])([H])[H])(C([C@]([C@]2(OC(=O)[C@@]3(N(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])C(=O)C(=O)[C@@]4(O[C@@](C(C([C@]4(C([H])([H])[H])[H])([H])[H])([H])[H])(C([C@@](OC([H])([H])[H])(C(C([H])([H])[H])=C(C(=C(C(=C([C@](C([C@](C(=O)[C@](OC([H])([H])[H])([C@@](O[H])(C(=C([C@](C(=O)C2([H])[H])(C([H])([H])[H])[H])[H])C([H])([H])[H])[H])[H])(C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])[H])[H])[H])[H])[H])[H])[H])([H])[H])[H])O[H])[H])[H])(C([H])([H])[H])[H])([H])[H])[H])([H])[H])[H])[H])C(C(OC(C=5N=NN(C5[H])C(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(C(=O)N(C(C(C(C(N6N=C(C=7C6=NC(=NC7N([H])[H])[H])C8=C(C=9N=C(OC9C(=C8[H])[H])N([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H]
ChEBI Ontology
Outgoing RapaLink-1 (CHEBI:189661) is a organic molecular entity (CHEBI:50860)
Manual Xref Database
137076847 ChemIDplus accession
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