{"id":4480,"npaid":"NPA004480","original_name":"Chlorofusin","mol_formula":"C63H99ClN12O19","mol_weight":"1364.0030","exact_mass":"1362.6838","inchikey":"VQSGYKUTGGRSPK-KXORIUPLSA-N","smiles":"CCCCCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCN2C=C3C(=O)[C@@](C)(OC(=O)CCC)C(=O)C(Cl)=C3[C@H](O)[C@]23CCCO3)NC1=O","cluster_id":2321,"node_id":1834,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C63H99ClN12O19/c1-11-13-14-15-16-17-21-37-54(86)68-38(22-18-24-76-30-36-46(51(83)63(76)23-19-25-94-63)47(64)52(84)62(10,50(36)82)95-45(81)20-12-2)55(87)74-48(34(8)77)60(92)67-33(7)53(85)70-41(28-43(65)79)57(89)72-42(29-44(66)80)58(90)71-40(27-32(5)6)59(91)75-49(35(9)78)61(93)73-39(26-31(3)4)56(88)69-37/h30-35,37-42,48-49,51,77-78,83H,11-29H2,1-10H3,(H2,65,79)(H2,66,80)(H,67,92)(H,68,86)(H,69,88)(H,70,85)(H,71,90)(H,72,89)(H,73,93)(H,74,87)(H,75,91)/t33-,34-,35-,37-,38-,39-,40-,41+,42-,48+,49+,51+,62-,63-/m1/s1","m_plus_h":"1363.6911","m_plus_na":"1385.6730","origin_reference":{"doi":"10.1021/ja002940p","pmid":11456567,"authors":"Duncan, Sara J.; Grüschow, Sabine; Williams, Dudley H.; McNicholas, Carole; Purewal, Ravinder; Hajek, Michaela; Gerlitz, Martin; Martin, Steven; Wrigley, Stephen K.; Moore, Michael","title":"Isolation and Structure Elucidation of Chlorofusin, a Novel p53-MDM2 Antagonist from aFusariumsp","journal":"Journal of the American Chemical Society","year":2001,"volume":"123","issue":"4","pages":"554-560"},"origin_organism":{"id":43,"type":"Fungus","genus":"Fusarium","species":"sp.","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":["10.1021/ja8012819","10.1021/ja073264v","10.1021/ja072225g","10.1039/b821676b"],"reassignments":[{"reference_doi":"10.1021/ja8012819","structure_smiles":"CCCCCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCN2C=C3C(=O)[C@@](C)(OC(=O)CCC)C(=O)C(Cl)=C3[C@H](O)[C@]23CCCO3)NC1=O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/ja002940p","structure_smiles":"CCCCCCCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)[C@@H](C)O)CC(C)C)CC(=O)N)CC(=O)N)C)[C@@H](C)O)CCCN2C=C3C(=C(C(=O)[C@@](C3=O)(C)OC(=O)CCC)Cl)[C@@H]([C@@]24CCCO4)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ja8012819","structure_smiles":"CCCCCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCN2C=C3C(=O)[C@@](C)(OC(=O)CCC)C(=O)C(Cl)=C3[C@H](O)[C@]23CCCO3)NC1=O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003728"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptides","Phenylpropanoids and polyketides","Primary carboxylic acid amides","Pyridines and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Tetrahydrofurans","Tetrahydropyridines","Vinyl chlorides","Vinyl halides","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Cyclic alpha peptide","Macrolactam","Isoquinolone","Alpha-amino acid or derivatives","Fatty acid ester","Tetrahydropyridine","Cyclohexenone","Alpha-acyloxy ketone","Fatty acyl","Alpha-haloketone","Alpha-chloroketone","Tetrahydrofuran","Vinylogous amide","Lactam","Ketone","Carboxylic acid ester","Carboxamide group","Primary carboxylic acid amide","Secondary alcohol","Secondary carboxylic acid amide","Cyclic ketone","Monocarboxylic acid or derivatives","Haloalkene","Chloroalkene","Vinyl chloride","Vinyl halide","Enamine","Oxacycle","Azacycle","Organoheterocyclic compound","Carbonyl group","Organopnictogen compound","Organohalogen compound","Organic oxygen compound","Organic nitrogen compound","Organochloride","Organonitrogen compound","Organooxygen compound","Alcohol","Organic oxide","Hydrocarbon derivative","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002054","name":"Isoquinolones and derivatives","chemont_id":"CHEMONTID:0002054","description":"Aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001934","name":"Tetrahydropyridines","chemont_id":"CHEMONTID:0001934","description":"Derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004809","name":"Alpha-chloroketones","chemont_id":"CHEMONTID:0004809","description":"Organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","azamacrocycle (CHEBI:52898)","isoquinolines (CHEBI:24922)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","tetrahydropyridine (CHEBI:26921)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","cyclohexenones (CHEBI:48953)","fatty acid ester (CHEBI:35748)","oxolanes (CHEBI:26912)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","chloroalkene (CHEBI:36387)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","oxygen molecular entity (CHEBI:25806)","cyclic ketone (CHEBI:3992)","lipid (CHEBI:18059)","organohalogen compound (CHEBI:36684)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones","Cyclic peptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Chromanes","Oligopeptides"]}}