Structure Database (LMSD)

Common Name
Apigenin 7-(3'',4''-diacetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110383
Formula
C25H24O12
Exact Mass
Calculate m/z
516.12678
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)
CMWPZWGBXSNJLC-KUEHFBCJSA-N
InChi (Click to copy)
InChI=1S/C25H24O12/c1-11(27)33-23-20(10-26)37-25(22(32)24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23-,24-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0049
PubChem CID
101650818

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 438.00
Topological Polar Surface Area 184.26
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.81
Molar Refractivity 127.90

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Created at
-
Updated at
29th Nov 2021