CHEBI:168066 - Tomentosic acid

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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 Tomentosic acid
ChEBI ID CHEBI:168066
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)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)
InChIKey IFIQVSCCFRXSJV-UHFFFAOYSA-N
SMILES OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C
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 Tomentosic acid (CHEBI:168066) is a triterpenoid (CHEBI:36615)
IUPAC Name
1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual Xrefs Databases
540473 ChemSpider
HMDB0034501 HMDB
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