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CHEBI:83883 - torvanol A hydrogen sulfate

ChEBI IDCHEBI:83883
ChEBI Nametorvanol A hydrogen sulfate
Stars
DefinitionA methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4.
Last Modified26 November 2014
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FormulaC20H20O10S
Net Charge0
Average Mass452.437
Monoisotopic Mass452.07772
SMILESCOc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@H](c1cc(/C=C/C(=O)O)cc(OC)c1O)CO2
InChIInChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+/t15-,20+/m0/s1
InChIKeyXKGLTSPFQHSIDD-HKYAKFGFSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
torvanol A hydrogen sulfate (CHEBI:83883) is a hydroxyisoflavans (CHEBI:76250)
torvanol A hydrogen sulfate (CHEBI:83883) is a methoxyisoflavan (CHEBI:77002)
torvanol A hydrogen sulfate (CHEBI:83883) is a organic sulfate (CHEBI:25704)
torvanol A hydrogen sulfate (CHEBI:83883) is a sulfuric ester (CHEBI:26819)
torvanol A hydrogen sulfate (CHEBI:83883) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
torvanol A hydrogen sulfate (CHEBI:83883) is conjugate acid of torvanol A(1−) (CHEBI:83882)
Incoming Relation(s)
torvanol A(1−) (CHEBI:83882) is conjugate base of torvanol A hydrogen sulfate (CHEBI:83883)
IUPAC Name 
rel-(2E)-3-{4-hydroxy-3-methoxy-5-[(3R,4S)-6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-chromen-3-yl]phenyl}prop-2-enoic acid