CHEBI:206749 - Borophycin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Borophycin
ChEBI ID CHEBI:206749
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H68BO14
Net Charge -1
Average Mass 831.820
Monoisotopic Mass 831.47076
InChI InChI=1S/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1
InChIKey BGRNGNLBUCICNR-RJJDCBJOSA-N
SMILES O=C1O[C@H](CC=CCC[C@H](O)CC(C([C@H]2O[C@]3(O[B-]45OC1[C@@]6(O[C@H](C(C(=O)C[C@@H](O)CCC=CC[C@@H](OC(C3O4)=O)CC)(C)C)CC[C@H]6C)O5)[C@@H](CC2)C)(C)C)=O)CC
Metabolite of Species Details
Nostoc linckia (NCBI:txid92942) See: DOI
ChEBI Ontology
Outgoing Borophycin (CHEBI:206749) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone
Manual Xref Database
78443795 ChemSpider
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