EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:216231 - Rubrulone B

ChEBI IDCHEBI:216231
ChEBI NameRubrulone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H27NO10
Net Charge0
Average Mass561.543
Monoisotopic Mass561.16350
SMILESCCCC1=C2C(=O)C3=CC(=O)C4=C(O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@]45O)C(=O)C3=C2C=C(C)N1c1ccccc1C(=O)O
InChIInChI=1S/C30H27NO10/c1-4-7-18-21-15(10-12(2)31(18)17-9-6-5-8-14(17)28(37)38)20-16(24(21)34)11-19(32)22-26(25(20)35)41-29-30(22,39)27(36)23(33)13(3)40-29/h5-6,8-11,13,23,27,29,33,36,39H,4,7H2,1-3H3,(H,37,38)/t13-,23+,27+,29+,30-/m1/s1
InChIKeyPTMNVLNJDQOZSM-NHSNCPHISA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies KIB-H033 (ncbitaxon:1912612) - PubMed (26926531)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Rubrulone B (CHEBI:216231) is a aminobenzoic acid (CHEBI:22495)
IUPAC Name 
2-[(15R,16S,17R,18R,20S)-15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3,5,8,11-pentaen-7-yl]benzoic acid
Manual XrefsDatabases
78441749ChemSpider