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CHEBI:169898 - cholest-5-en-3b-yl (13Z-docosenoate)
| Formula | C49H86O2 |
| Net Charge | 0 |
| Average Mass | 707.225 |
| Monoisotopic Mass | 706.66278 |
| SMILES | [H][C@@]12CC=C3C[C@@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C |
| InChI | InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 |
| InChIKey | SQHUGNAFKZZXOT-QXAJUEOOSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| cholest-5-en-3b-yl (13Z-docosenoate) (CHEBI:169898) is a cholesteryl ester (CHEBI:17002) |
| IUPAC Name |
|---|
| [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-docos-13-enoate |
| Manual Xrefs | Databases |
|---|---|
| HMDB0062456 | HMDB |
| 16499286 | ChemSpider |
| LMST01020025 | LIPID MAPS |