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CHEBI:222069 - Asperlicin B

ChEBI IDCHEBI:222069
ChEBI NameAsperlicin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H29N5O5
Net Charge0
Average Mass551.603
Monoisotopic Mass551.21687
SMILESCC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2N1O
InChIInChI=1S/C31H29N5O5/c1-17(2)15-25-29(39)35-24-14-8-5-11-20(24)31(40,30(35)36(25)41)16-22-26-32-21-12-6-3-9-18(21)28(38)34(26)23-13-7-4-10-19(23)27(37)33-22/h3-14,17,22,25,30,40-41H,15-16H2,1-2H3,(H,33,37)/t22-,25-,30+,31-/m0/s1
InChIKeySVMKNJGSJSFLSU-IWENFQHWSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (3417562)
ChEBI Ontology
Outgoing Relation(s)
Asperlicin B (CHEBI:222069) is a pyrimidodiazepine (CHEBI:39306)
IUPAC Name 
(7S)-7-[[(2S,3aR,4S)-3,4-dihydroxy-2-(2-methylpropyl)-1-oxo-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
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170101ChemSpider