CHEBI:222664 - Elsamicin A

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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 Elsamicin A
ChEBI ID CHEBI:222664
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H35NO13
Net Charge 0
Average Mass 653.637
Monoisotopic Mass 653.21084
InChI InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1
InChIKey MGQRRMONVLMKJL-KWJIQSIXSA-N
SMILES O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(O[C@@H]6O[C@@H]([C@H](O)[C@@]([C@H]6O[C@H]7O[C@@H]([C@H](O)[C@@H]([C@H]7N)OC)C)(O)C)C)C=CC5)=C(C)C=C2
ChEBI Ontology
Outgoing Elsamicin A (CHEBI:222664) is a benzochromenone (CHEBI:64986)
Elsamicin A (CHEBI:222664) is a glycoside (CHEBI:24400)
IUPAC Name
3-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
Manual Xrefs Databases
4514988 ChemSpider
D03977 KEGG DRUG
DB05129 KEGG DRUG
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