CHEBI:169646 - CE(15D5)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name CE(15D5)
ChEBI ID CHEBI:169646
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H90O3
Net Charge 0
Average Mass 775.300
Monoisotopic Mass 774.68900
InChI InChI=1S/C53H90O3/c1-9-10-21-27-49-41(5)42(6)50(56-49)28-22-19-17-15-13-11-12-14-16-18-20-23-29-51(54)55-44-34-36-52(7)43(38-44)30-31-45-47-33-32-46(40(4)26-24-25-39(2)3)53(47,8)37-35-48(45)52/h30,39-40,44-48H,9-29,31-38H2,1-8H3
InChIKey FYABGDVOSWELSD-UHFFFAOYSA-N
SMILES O(C1CC=2C(C3C(C4C(C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCCCCCCCC=5OC(=C(C5C)C)CCCCC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing CE(15D5) (CHEBI:169646) is a cholesteryl ester (CHEBI:17002)
IUPAC Name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 15-(3,4-dimethyl-5-pentyluran-2-yl)pentadecanoate
Manual Xref Database
HMDB0112210 HMDB
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