Structure Database (LMSD)

Common Name
Isoorientin 2''-O-(E)-caffeate
Systematic Name
Synonyms
  • 2''-trans-Caffeoylisoorientin
LM ID
LMPK12110504
Formula
C30H26O14
Exact Mass
Calculate m/z
610.13226
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)
LNXLYKZTPRBUPL-NUSNCJSNSA-N
InChi (Click to copy)
InChI=1S/C30H26O14/c31-11-22-26(39)28(41)30(44-23(38)6-2-12-1-4-14(32)16(34)7-12)29(43-22)25-19(37)10-21-24(27(25)40)18(36)9-20(42-21)13-3-5-15(33)17(35)8-13/h1-10,22,26,28-35,37,39-41H,11H2/b6-2+/t22-,26-,28+,29+,30-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C2C(=O)C=C(C3C=CC(O)=C(O)C=3)OC=2C=C1O)(=O)/C=C/C1C=CC(O)=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FACCS0036
PubChem CID
10531795

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 510.90
Topological Polar Surface Area 249.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.80
Molar Refractivity 152.62

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Created at
-
Updated at
3rd Nov 2021