(7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (CHEBI:69671)

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ChEBI Name	(7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan

ChEBI ID	CHEBI:69671

Definition	A natural product found in Acorus gramineus.

Stars	This entity has been manually annotated by a third party.

Supplier Information

Download	Molfile XML SDF

Formula

C20H26O7

Net Charge

Average Mass

378.41620

Monoisotopic Mass

378.16785

InChI

InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m0/s1

InChIKey

DBIKJXXBCAHHMC-PMACEKPBSA-N

SMILES

COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(CCCO)cc1OC

Metabolite of Species	Details
Acorus gramineus (NCBI:txid55184)	Found in rhizome (BTO:0001181). 80% aqueous methanolic extract of rhizomes. See: PubMed

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology
Outgoing	(7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (CHEBI:69671) has role metabolite (CHEBI:25212) (7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (CHEBI:69671) is a phenylpropanoid (CHEBI:26004)

Synonym	Source
(1S,2S)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol	ChEBI

Citation	Type	Source
21936523	PubMed citation	Europe PMC

Last Modified

22 September 2014

General Comment
2014-10-17	Suggested Classification: ISA:phenols(CHEBI:33853); ISA:methoxybenzene(CHEBI:51683); ISA:aromatic ether(CHEBI:35618); ISA:polyol(CHEBI:26191); ISA:secondary alcohol(CHEBI:35681); ISA:organic heterocyclic compound(CHEBI:24532); ISA:primary alcohol(CHEBI:15734); ISA:aromatic alcohol(CHEBI:33854);