{"id":18417,"npaid":"NPA018417","original_name":"Helvolinic acid","mol_formula":"C31H42O7","mol_weight":"526.6700","exact_mass":"526.2931","inchikey":"ZGQQEJUGWPCCHA-SIZJDIOISA-N","smiles":"C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)C)O","cluster_id":2300,"node_id":1819,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H42O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,13-14,17,20,22-23,25-26,34H,8,10-12,15H2,1-7H3,(H,36,37)/b24-19-/t17-,20+,22+,23+,25-,26+,29-,30+,31-/m1/s1","m_plus_h":"527.3004","m_plus_na":"549.2823","origin_reference":{"doi":"10.1248/cpb.14.436","pmid":5939322,"authors":"Okuda, Shigenobu; Nakayama, Yuya; Tsuda, Kyosuke","title":"Studies on Microbial Products. I. 7-Desacetoxyhelvolic Acid and Helvolinic Acid","journal":"Chemical and Pharmaceutical Bulletin","year":1966,"volume":"14","issue":"4","pages":"436-441"},"origin_organism":{"id":3464,"type":"Fungus","genus":"Cephalosporium","species":"caerulens","taxon":{"id":964,"name":"Cephalosporium","rank":"genus","taxon_db":"mycobank","external_id":"7525","ncbi_id":81097,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.14.436","structure_smiles":"C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000849884%NCGC00380815-01_C31H42O7_5-Heptenoic acid, 2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16bet%1!CCMSLIB00000849887%NCGC00380815-01_C31H42O7_5-Heptenoic acid, 2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16bet%1"},{"external_db_name":"npmrd","external_db_code":"NP0021787"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=ZGQQEJUGWPCCHA-SIZJDIOISA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"C[C@H]1[C@@H]2[C@H](O)C(=O)[C@@]3(C)[C@@H](CC[C@H]4\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]2(C)C=CC1=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=ZGQQEJUGWPCCHA-SIZJDIOISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001691","name":"Steroid esters","chemont_id":"CHEMONTID:0001691","description":"Compounds containing a steroid moiety which bears a carboxylic acid ester group."},"ancestors":["3-oxo delta-1-steroids","3-oxo-5-alpha-steroids","3-oxosteroids","6-hydroxysteroids","7-oxosteroids","Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Delta-1-steroids","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Secondary alcohols","Steroid esters","Steroids and steroid derivatives","Unsaturated fatty acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.","substituents":["Steroid ester","3-oxo-delta-1-steroid","3-oxosteroid","6-hydroxysteroid","Hydroxysteroid","Oxosteroid","3-oxo-5-alpha-steroid","7-oxosteroid","Delta-1-steroid","Medium-chain fatty acid","Cyclohexenone","Hydroxy fatty acid","Branched fatty acid","Methyl-branched fatty acid","Fatty acid","Fatty acyl","Dicarboxylic acid or derivatives","Unsaturated fatty acid","Cyclic alcohol","Carboxylic acid ester","Ketone","Secondary alcohol","Cyclic ketone","Carboxylic acid derivative","Carboxylic acid","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Alcohol","Organooxygen compound","Organic oxide","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001691","name":"Steroid esters","chemont_id":"CHEMONTID:0001691","description":"Compounds containing a steroid moiety which bears a carboxylic acid ester group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002972","name":"3-oxo delta-1-steroids","chemont_id":"CHEMONTID:0002972","description":"3-oxo steroids containing a double bond between positions 1 and 2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003245","name":"3-oxo-5-alpha-steroids","chemont_id":"CHEMONTID:0003245","description":"5-alpha-steroids carrying a C=O group at the 3-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003578","name":"6-hydroxysteroids","chemont_id":"CHEMONTID:0003578","description":"Steroids carrying a hydroxyl group at the 6-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003244","name":"7-oxosteroids","chemont_id":"CHEMONTID:0003244","description":"Steroid derivatives carrying a C=O group at the 7-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002976","name":"Delta-1-steroids","chemont_id":"CHEMONTID:0002976","description":"Steroids containing a double bond between positions 1 and 2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"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/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["3-oxo Delta(1)-steroid (CHEBI:20156)","3-oxo steroid (CHEBI:47788)","6-hydroxy steroid (CHEBI:36849)","7-oxo steroid (CHEBI:47789)","steroid (CHEBI:35341)","medium-chain fatty acid (CHEBI:59554)","cyclohexenones (CHEBI:48953)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","dicarboxylic acid (CHEBI:35692)","unsaturated fatty acid (CHEBI:27208)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","steroid ester (CHEBI:47880)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","branched-chain fatty acid (CHEBI:35819)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Dicarboxylic acids (FA0117)","Unsaturated fatty acids (FA0103)","Steryl esters (ST0102)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Dammarane and Protostane triterpenoids","Fusidane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}