CHEBI:31288 - Bisbentiamine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Bisbentiamine
ChEBI ID CHEBI:31288
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formulae C38H42N8O6S2
C38H42N8O6S2
Net Charge 0
Average Mass 770.924
Monoisotopic Mass 770.26687
InChI InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
InChIKey IWXAZSAGYJHXPX-BCEWYCLDSA-N
SMILES C(N(/C(=C(/SS/C(=C(/N(CC=1C(N)=NC(=NC1)C)C=O)\C)/CCOC(=O)C2=CC=CC=C2)\CCOC(=O)C3=CC=CC=C3)/C)C=O)C=4C(N)=NC(=NC4)C
ChEBI Ontology
Outgoing Bisbentiamine (CHEBI:31288) is a organic molecular entity (CHEBI:50860)
Synonym Source
Bisbentiamine KEGG COMPOUND
Manual Xrefs Databases
378 DrugCentral
D01284 KEGG DRUG
View more database links
Registry Number Type Source
2667-89-2 CAS Registry Number KEGG COMPOUND
Last Modified
22 February 2017