{"id":2854,"npaid":"NPA002854","original_name":"Not named","mol_formula":"C28H33NO7","mol_weight":"495.5720","exact_mass":"495.2257","inchikey":"WDDZJZXADGVZLS-KRQHZRJMSA-N","smiles":"CC1C/C=C/C2C(C(=C(C3C2(C(=O)NC3CC4=CC=CC=C4)OC(=O)O/C=C/C(C1=O)(C)O)C)C)O","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H33NO7/c1-16-9-8-12-20-23(30)18(3)17(2)22-21(15-19-10-6-5-7-11-19)29-25(32)28(20,22)36-26(33)35-14-13-27(4,34)24(16)31/h5-8,10-14,16,20-23,30,34H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+","m_plus_h":"496.2330","m_plus_na":"518.2149","origin_reference":{"doi":"10.7164/antibiotics.55.585","pmid":12195965,"authors":"Takamatsu, Satoshi; Zhang, Qinglin; Schrader, Kevin K.; ElSohly, Hala N.; Walker, Larry A.","title":"Characterization of Mycotypha metabolites found to be inhibitors of cell adhesion molecules","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"6","pages":"585-592"},"origin_organism":{"id":1828,"type":"Fungus","genus":"Mycotypha","species":"sp. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","benzenes (CHEBI:22712)","carbonate ester (CHEBI:46722)","tertiary alcohol (CHEBI:26878)","pyrroline (CHEBI:23763)","carboximidic acid (CHEBI:48378)","ester (CHEBI:35701)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoindoles (CHEBI:24897)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","benzenoid aromatic compound (CHEBI:33836)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cytochalasan alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}