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CHEBI:205344 - 15alpha-acetyl-dehydrosulphurenic acid,
| Formula | C33H50O5 |
| Net Charge | 0 |
| Average Mass | 526.758 |
| Monoisotopic Mass | 526.36582 |
| SMILES | C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C |
| InChI | InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)25-18-28(38-21(4)34)33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(25,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33-/m1/s1 |
| InChIKey | NDNKBYRXHKLSJQ-UXYVAYPWSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Priestia flexa (ncbitaxon:86664) | - | DOI (10.1016/0031-9422(95)00767-9) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 15alpha-acetyl-dehydrosulphurenic acid, (CHEBI:205344) is a bile acid (CHEBI:3098) |
| IUPAC Name |
|---|
| (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 31129180 | ChemSpider |