Structure Database (LMSD)

Common Name
Apigenin 7-glucoside-4'-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12110333
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
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)
YSLYFGRPDKRMIR-ZZSHFKPLSA-N
InChi (Click to copy)
InChI=1S/C30H26O12/c31-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(9-5-16)39-25(35)10-3-15-1-6-17(32)7-2-15/h1-13,24,27-33,36-38H,14H2/b10-3+/t24-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(OC(/C=C/C4C=CC(O)=CC=4)=O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGN0001
PubChem CID
101422333

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 493.32
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.29
Molar Refractivity 149.91

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Created at
-
Updated at
19th Oct 2021