LIPID MAPS

Structure Database (LMSD)

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Common Name

(epi)calyxin J

Systematic Name

2,3,8aβ,9,12,12aα-Hexahydro-2,8β,9β-tris(4-hydroxyphenyl)-11β-(4-hydroxyphenethyl)-5-methoxy-4H,8H,11H-1,7,10-trioxabenzo[c]phenanthrene-4-one

Synonyms

LM ID

LMPK12140550

Formula

C₄₂H₃₈O₉

Exact Mass

Calculate m/z

686.251586

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Alpinia blepharocalyx (#105668)

Magnoliopsida (#3398)

Eleven novel diarylheptanoids and two unusual diarylheptanoid derivatives from the seeds of Alpinia blepharocalyx.,
J Nat Prod, 2001

Pubmed ID: 11430002

DOI: 10.1021/np000492t

String Representations

InChiKey (Click to copy)

VIDHFKRYBXNWLN-OMQYIVAFSA-N

InChi (Click to copy)

InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34?,38-,40+,41-/m0/s1

SMILES (Click to copy)

C12O[C@@H](C3C=CC(O)=CC=3)[C@]3([H])[C@@H](C4C=CC(O)=CC=4)O[C@@H](CCC4C=CC(O)=CC=4)C[C@@]3([H])C=1C1OC(C3C=CC(O)=CC=3)CC(=O)C=1C(OC)=C2