Structure Database (LMSD)

Common Name
Isoscoparin 2''-O-ferulate
Systematic Name
Synonyms
LM ID
LMPK12110761
Formula
C32H30O14
Exact Mass
Calculate m/z
638.16356
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)
DHXHQFPPCWRLFJ-UORAIFPRSA-N
InChi (Click to copy)
InChI=1S/C32H30O14/c1-42-21-9-14(3-6-16(21)34)4-8-25(38)46-32-30(41)28(39)24(13-33)45-31(32)27-19(37)12-23-26(29(27)40)18(36)11-20(44-23)15-5-7-17(35)22(10-15)43-2/h3-12,24,28,30-35,37,39-41H,13H2,1-2H3/b8-4+/t24-,28-,30+,31+,32-/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(OC)C=3)OC=2C=C1O)(/C=C/C1C=CC(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL3FADCS0024
PubChem CID
44258177

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 545.50
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.41
Molar Refractivity 162.40

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Created at
-
Updated at
3rd Nov 2021