EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:211468 - Hebelomic acid H
| Formula | C44H71NO12 |
| Net Charge | 0 |
| Average Mass | 806.047 |
| Monoisotopic Mass | 805.49763 |
| SMILES | COC(=O)C(NC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CCC2C(C)(C)[C@H]1OC(C)=O)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)OC2O)[C@@]1(C)[C@@H](O)C3)C(C)C |
| InChI | InChI=1S/C44H71NO12/c1-23(2)35(38(51)54-12)45-33(48)21-41(8,53)22-34(49)56-29-20-42(9)28-19-31(47)44(11)26(25-13-16-32(40(6,7)52)57-37(25)50)17-18-43(44,10)27(28)14-15-30(42)39(4,5)36(29)55-24(3)46/h23,25-26,29-32,35-37,47,50,52-53H,13-22H2,1-12H3,(H,45,48)/t25-,26-,29-,30?,31+,32-,35?,36+,37?,41?,42-,43+,44+/m1/s1 |
| InChIKey | ZEWGTXZHSMMVFZ-XYUBDDLQSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Hebeloma senescens (ncbitaxon:246967) | - | DOI (10.1016/0957-4166(96)00228-5) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Hebelomic acid H (CHEBI:211468) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| [(2R,3R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-5-oxopentanoate |
| Manual Xrefs | Databases |
|---|---|
| 78443750 | ChemSpider |