Structure Database (LMSD)

Common Name
2''-O-Feruloylorientin
Systematic Name
Synonyms
LM ID
LMPK12110514
Formula
C31H28O14
Exact Mass
Calculate m/z
624.14791
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DLYIGTJKJDNXEZ-ZJFVSCAFSA-N
InChi (Click to copy)
InChI=1S/C31H28O14/c1-42-22-8-13(2-5-16(22)34)3-7-24(39)45-31-28(41)27(40)23(12-32)44-30(31)26-19(37)10-18(36)25-20(38)11-21(43-29(25)26)14-4-6-15(33)17(35)9-14/h2-11,23,27-28,30-37,40-41H,12H2,1H3/b7-3+/t23-,27-,28+,30+,31-/m1/s1
SMILES (Click to copy)
C1([C@H]2[C@H](OC(/C=C/C3C=CC(O)=C(OC)C=3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=CC(O)=C2C(=O)C=C(C3C=C(O)C(O)=CC=3)OC=12

Other Databases

METABOLOMICS ID
FL3FACCS0046
PubChem CID
101740945

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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Created at
-
Updated at
29th Nov 2021