CHEBI:2936 - Avenacin B-2

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Avenacin B-2
ChEBI ID CHEBI:2936
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C54H80O20
Net Charge 0
Average Mass 1049.203
Monoisotopic Mass 1048.52429
InChI InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1
InChIKey RTMPAEPNXWUCGZ-ITFDNFFVSA-N
SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@]22[C@@H]3C[C@@](C)(C=O)[C@H](C[C@]3(C)[C@@H](O)C[C@@]12C)OC(=O)c1ccccc1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing Avenacin B-2 (CHEBI:2936) is a triterpenoid (CHEBI:36615)
Synonym Source
Avenacin B-2 KEGG COMPOUND
Manual Xrefs Databases
C00003503 KNApSAcK
C08927 KEGG COMPOUND
View more database links
Registry Number Type Source
90547-93-6 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014