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

ChEBI IDCHEBI:67624
ChEBI Name(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid
Stars
ASCII Name(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid
DefinitionA neolignan isolated from the stems of Sinocalamus affinis.
Last Modified10 October 2014
DownloadsMolfile
FormulaC19H22O9
Net Charge0
Average Mass394.376
Monoisotopic Mass394.12638
SMILESCOc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(C(=O)O)cc2OC)ccc1O
InChIInChI=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
InChIKeyMQVYKIDHPDISFD-IRXDYDNUSA-N
Species of MetaboliteComponentSourceComments
Sinocalamus affinis (IPNI:421970-1) stem (BTO:0001300) PubMed (21469695) 95% Ethanolic extract of skin-removed, air-dried, powdered stems.
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(+)-(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 NumbersSources
Reaxys:21559772Reaxys
Citations