Structure Database (LMSD)

Common Name
Isoorientin 2''-O-(E)-ferulate
Systematic Name
Synonyms
  • trans-Feruloyl-2''-isoorientin
LM ID
LMPK12110505
Formula
Exact Mass
Calculate m/z
624.14791
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RCTFTHQFTNXXON-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C31H28O14/c1-42-21-8-13(2-5-16(21)34)3-7-24(38)45-31-29(41)27(39)23(12-32)44-30(31)26-19(37)11-22-25(28(26)40)18(36)10-20(43-22)14-4-6-15(33)17(35)9-14/h2-11,23,27,29-35,37,39-41H,12H2,1H3/b7-3+
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1C1OC(CO)C(O)C(O)C1OC(/C=C/C1C=CC(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 528.20
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.11
Molar Refractivity 157.51

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Updated at
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