Structure Database (LMSD)

Common Name
Apigenin 7-(6''-E-Caffeoylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110371
Formula
C30H26O13
Exact Mass
Calculate m/z
594.137345
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)
MBMFVVJRZMJLSK-AESNYCIYSA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)22-12-21(35)26-20(34)10-17(11-23(26)42-22)41-30-29(39)28(38)27(37)24(43-30)13-40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-12,24,27-34,37-39H,13H2/b8-2+/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](COC(/C=C/C3C=C(O)C(O)=CC=3)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0037
PubChem CID
21579296

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 502.11
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.34
Molar Refractivity 151.48

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Created at
-
Updated at
29th Nov 2021