loading...| Preferred Name |
Aclarubicin hydrochloride |
|
| Synonyms |
Aclarubicin hydrochloride |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_31171 |
|
| charge |
0 |
|
| database_cross_reference |
KEGG:D01911 CAS:75443-99-1 |
|
| formula |
C42H53NO15.HCl C42H54ClNO15 |
|
| has_exact_synonym |
Aclarubicin hydrochloride |
|
| has_obo_namespace |
chebi_ontology |
|
| id |
CHEBI:31171 |
|
| in_subset | ||
| inchi |
InChI=1S/C42H53NO15.ClH/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29;/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3;1H/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+;/m0./s1 |
|
| inchikey |
KUSMIBXCRZTVML-PCCPLWKKSA-N |
|
| label |
Aclarubicin hydrochloride |
|
| mass |
848.330 |
|
| monoisotopicmass |
847.31820 |
|
| notation |
CHEBI:31171 |
|
| prefLabel |
Aclarubicin hydrochloride |
|
| smiles |
[C@H]1(O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C[C@@H](O[C@H]3C)O[C@@H]4C5=C(C=6C(C=7C(=CC=CC7C(=O)C6C=C5[C@H]([C@@](O)(CC)C4)C(=O)OC)O)=O)O)N(C)C)C[C@@H]2O)CCC([C@H](C)O1)=O.Cl |
|
| treeView | ||
| subClassOf |
| Delete | Mapping To | Ontology | Source |
|---|---|---|---|
| http://purl.obolibrary.org/obo/CHEBI_31171 | BERO | SAME_URI | |
| http://purl.bioontology.org/ontology/SNOMEDCT/391714000 | SNOMEDCT | LOOM | |
| http://purl.obolibrary.org/obo/NCIT_C95830 | BERO | LOOM | |
| http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C95830 | NCIT | LOOM | |
| http://purl.obolibrary.org/obo/CHEBI_31171 | BERO | LOOM |