Chemical Entities of Biological Interest Ontology

Last uploaded: January 1, 2025

Id	http://purl.obolibrary.org/obo/CHEBI_3536 http://purl.obolibrary.org/obo/CHEBI_3536
Preferred Name	Cephalomannine
Synonyms	Taxol B Cephalomannine
Type	http://www.w3.org/2002/07/owl#Class

label	Cephalomannine
prefLabel	Cephalomannine
database_cross_reference	CAS:71610-00-9 KEGG:C10579 KNApSAcK:C00002323
notation	CHEBI:3536
in_subset	http://purl.obolibrary.org/obo/chebi#2_STAR
inchi	InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
has_related_synonym	Taxol B
id	CHEBI:3536
charge	0
has_obo_namespace	chebi_ontology
formula	C45H53NO14
subClassOf	http://purl.obolibrary.org/obo/CHEBI_50367
inchikey	DBXFAPJCZABTDR-UJLUYDJNSA-N
mass	831.902
monoisotopicmass	831.34661
type	http://www.w3.org/2002/07/owl#Class
smiles	C\C=C(/C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)c1ccccc1
has_exact_synonym	Cephalomannine
treeView	http://purl.obolibrary.org/obo/CHEBI_50367

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