CHEBI:168063 - Theasapogenol E

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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 Theasapogenol E
ChEBI ID CHEBI:168063
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48O6
Net Charge 0
Average Mass 504.708
Monoisotopic Mass 504.34509
InChI InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3
InChIKey PADNECYMNLPKRN-UHFFFAOYSA-N
SMILES OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C=O)C)CC3)C)(C1)C)CC(C(O)C2O)(C)C)CO
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 Theasapogenol E (CHEBI:168063) is a triterpenoid (CHEBI:36615)
IUPAC Name
3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
Manual Xrefs Databases
35013734 ChemSpider
HMDB0034518 HMDB
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