CHEBI:67624 - (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid

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ChEBI Name (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid
ChEBI ID CHEBI:67624
ChEBI ASCII Name (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid
Definition A neolignan isolated from the stems of Sinocalamus affinis.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C19H22O9
Net Charge 0
Average Mass 394.37260
Monoisotopic Mass 394.12638
InChI InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24)/t16-,17-/m0/s1
InChIKey MQVYKIDHPDISFD-IRXDYDNUSA-N
SMILES COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)C(O)=O
Metabolite of Species Details
Sinocalamus affinis (IPNI:421970-1) Found in stem (BTO:0001300). 95% Ethanolic extract of skin-removed, air-dried, powdered stems. See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid (CHEBI:67624) has role plant metabolite (CHEBI:76924)
(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid (CHEBI:67624) is a benzoic acids (CHEBI:22723)
(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid (CHEBI:67624) is a dimethoxybenzene (CHEBI:51681)
(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid (CHEBI:67624) is a neolignan (CHEBI:25497)
(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid (CHEBI:67624) is a phenols (CHEBI:33853)
(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid (CHEBI:67624) is a primary alcohol (CHEBI:15734)
(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid (CHEBI:67624) is a secondary alcohol (CHEBI:35681)
IUPAC Name
4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxybenzoic acid
Registry Number Type Source
21559772 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21469695 PubMed citation Europe PMC
Last Modified
10 October 2014