ergosine
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Formula: C30H37N5O5
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Molecular weight: 547.60
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Smiles: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
ergosine
Names
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Mycotoxin name: ergosine
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First synonym: None
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Synonyms: Ergosine,561-94-4,alpha-Ergosine,EINECS 209-226-6,NSC 122047,BRN 0102152,UNII-6WF908487H,ERGOSINE [MI],6WF908487H,CHEBI:4823,(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide,DTXSID50893989,4-25-00-00961 (Beilstein Handbook Reference),12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione,NSC-122047,(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman,(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman,(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-,.alpha.-Ergosine,ergosin,(6aR,9R)-N-((1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide,Ergosine (6CI,7CI,8CI) (5'a)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv. Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv. NSC 122047 a-Ergosine,ergosine, (5'alpha,8alpha)-isomer,Ergosine (Ergoclavine),ergosine monomesylate, (5'alpha)-isomer,ergosine monomesylate, (5'alpha,8alpha)-isomer,SCHEMBL260483,12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman-, (5.alpha.)-,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'.alpha.)-,DTXCID101324032,NS00080296,74137-67-0,C09167,Q27106494,(5'a)-12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman,12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman-, (5alpha)-,(5'a)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha)-,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-(9CI)
Identifiers / External links
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CAS: 25-00-0,74137-67-0,561-94-4
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PubChem CID: 105137
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DSS TOX CID: DTXCID101324032
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ChemSpiderID: 94851
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ChEMBL: CHEMBL260483
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US FDA (UNII): UNII-6WF908487H
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Wikidata (wiki): Q27106494
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Chemical Entities of Biological Interest (CHEBI): CHEBI:4823
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CompTox Chemicals Dashboard (DTXSID): DTXSID50893989
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SCHEMBL: SCHEMBL260483
Structure
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Smiles: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
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Isomeric smiles: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
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Inchi: InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
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Inchikey: NESVMZOPWPCFAU-ZPRCMDFASA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C30H37N5O5
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Molecular weight: 547.60
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Monoisotopic mass: 547.2794693
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Fungi
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Fungi id Species 367 Claviceps purpurea