Structure Database (LMSD)

Common Name
Apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110403
Formula
C32H28O13
Exact Mass
Calculate m/z
620.152995
Status
Active
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)
PDUDZEVWHZXBNE-RTMDKLGPSA-N
InChi (Click to copy)
InChI=1S/C32H28O13/c1-16(33)42-31-29(39)26(15-41-27(38)11-4-17-2-7-19(34)8-3-17)45-32(30(31)40)43-21-12-22(36)28-23(37)14-24(44-25(28)13-21)18-5-9-20(35)10-6-18/h2-14,26,29-32,34-36,39-40H,15H2,1H3/b11-4+/t26-,29-,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0069
PubChem CID
101999899

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 534.07
Topological Polar Surface Area 204.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 5.21
Molar Refractivity 159.36

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Created at
-
Updated at
22nd Dec 2021