CHEBI:146261 - 9-O-adenylylspectinomycin zwitterion

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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 9-O-adenylylspectinomycin zwitterion
ChEBI ID CHEBI:146261
ChEBI ASCII Name 9-O-adenylylspectinomycin zwitterion
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information eMolecules:27517656, eMolecules:493944, ZINC000000001084
Download Molfile XML SDF
Formula C24H36N7O13P
Net Charge 0
Average Mass 661.562
Monoisotopic Mass 661.21087
InChI InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1
InChIKey YWELMMKQVLJFMW-QEYXCPIGSA-N
SMILES [C@@H]12[C@H](O[C@@]3(O[C@H](C)CC([C@@]3(O1)O)=O)[H])[C@H]([C@H]([NH2+]C)[C@@H]([C@@H]2NC)O)OP([O-])(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C6=C(C(=NC=N6)N)N=C5)=O
ChEBI Ontology
Outgoing 9-O-adenylylspectinomycin zwitterion (CHEBI:146261) is a organic molecular entity (CHEBI:50860)
Synonym Source
9-O-adenylylspectinomycin UniProt
Citation Type Source
29871922 PubMed citation SUBMITTER