EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:215433 - Diapolycopenedioic acid xylosyl ester
| Formula | C49H70O9 |
| Net Charge | 0 |
| Average Mass | 803.090 |
| Monoisotopic Mass | 802.50198 |
| SMILES | CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCC(C)C |
| InChI | InChI=1S/C49H70O9/c1-36(2)23-15-13-11-9-10-12-14-16-34-44(51)57-46-45(52)43(50)35-56-49(46)58-48(55)42(8)33-22-31-40(6)29-20-27-38(4)25-18-17-24-37(3)26-19-28-39(5)30-21-32-41(7)47(53)54/h17-22,24-33,36,43,45-46,49-50,52H,9-16,23,34-35H2,1-8H3,(H,53,54)/b18-17+,26-19+,27-20+,30-21+,31-22+,37-24+,38-25+,39-28+,40-29+,41-32+,42-33+/t43-,45+,46-,49+/m1/s1 |
| InChIKey | GNAOUFRTLQOISP-YBOOOCTNSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Rubritalea squalenifaciens (ncbitaxon:407226) | - | DOI (10.1016/j.tetlet.2007.02.065) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Diapolycopenedioic acid xylosyl ester (CHEBI:215433) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(12-methyltridecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid |
| Manual Xrefs | Databases |
|---|---|
| 17342992 | ChemSpider |