CHEBI:80090 - Halstoctacosanolide A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Halstoctacosanolide A
ChEBI ID CHEBI:80090
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C48H76O12
Net Charge 0
Average Mass 845.10980
Monoisotopic Mass 844.53368
InChI InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+
InChIKey GQHNSYURZJAIPC-IFGCVEQJSA-N
SMILES CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)CC(C)C1CC(O)C(C)\C=C\C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(C)/C=C(C)/C(O)C(=O)\C=C(C)\C(=O)O1)O2
ChEBI Ontology
Outgoing Halstoctacosanolide A (CHEBI:80090) is a macrolide (CHEBI:25106)
Manual Xref Database
C15766 KEGG COMPOUND
View more database links