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CHEBI:3536 - Cephalomannine

ChEBI IDCHEBI:3536
ChEBI NameCephalomannine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC45H53NO14
Net Charge0
Average Mass831.912
Monoisotopic Mass831.34661
SMILESC/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
InChIInChI=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
InChIKeyDBXFAPJCZABTDR-UJLUYDJNSA-N
ChEBI Ontology
Outgoing Relation(s)
Cephalomannine (CHEBI:3536) is a taxane diterpenoid (CHEBI:50367)
Synonyms  Source
CephalomannineKEGG COMPOUND
Taxol BKEGG COMPOUND
Manual XrefsDatabases
C10579KEGG COMPOUND
C00002323KNApSAcK
Registry NumbersSources
CAS:71610-00-9KEGG COMPOUND