CHEBI:190745 - Heliantriol C

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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 Heliantriol C
ChEBI ID CHEBI:190745
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H50O3
Net Charge 0
Average Mass 458.727
Monoisotopic Mass 458.37600
InChI InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1
InChIKey SCAPWGHHHZEERU-DVYMRSPSSA-N
SMILES O[C@H]1C[C@]2([C@]3([C@@]([C@@]4([C@@](CC3)(C([C@@H](O)CC4)(C)C)[H])C)(CC[C@@]2([C@]5([C@@]1([C@@H](O)C=C([C@H]5C)C)C)[H])[H])[H])C)C
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Heliantriol C (CHEBI:190745) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3S,4aR,6aR,6aR,6bR,8S,8aS,9S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol
Manual Xref Database
352737 ChemSpider
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