EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:176953 - Atractyloside D
| Formula | C27H46O12 |
| Net Charge | 0 |
| Average Mass | 562.653 |
| Monoisotopic Mass | 562.29893 |
| SMILES | [H][C@@]1(C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=C)[C@]2([H])C1 |
| InChI | InChI=1S/C27H46O12/c1-12-7-14(36-24-22(34)20(32)18(30)16(10-28)37-24)9-27(4)6-5-13(8-15(12)27)26(2,3)39-25-23(35)21(33)19(31)17(11-29)38-25/h13-25,28-35H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,27+/m1/s1 |
| InChIKey | UPFPPGMSXLZFBF-YJLZBCFHSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Streptococcus mutans (ncbitaxon:1309) | biofilm (BTO:0002690) | MetaboLights (MTBLS3020) | Strain: Streptococcus mutans UA159 [NCBI:txid210007] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Atractyloside D (CHEBI:176953) is a terpene glycoside (CHEBI:61777) |
| IUPAC Name |
|---|
| (2R,3R,4S,5S,6R)-2-[[(2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |