Structure Database (LMSD)

Common Name
Apigenin 6-C-glucosyl-7-O-(6-malyl-glucoside)
Systematic Name
Synonyms
LM ID
LMPK12110316
Formula
C31H34O19
Exact Mass
Calculate m/z
710.169435
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
DQHONSTZNOARKJ-QNGLSYSOSA-N
InChi (Click to copy)
InChI=1S/C31H34O19/c32-8-17-22(37)25(40)27(42)29(48-17)21-16(7-15-20(24(21)39)12(34)5-14(47-15)10-1-3-11(33)4-2-10)49-31-28(43)26(41)23(38)18(50-31)9-46-19(36)6-13(35)30(44)45/h1-5,7,13,17-18,22-23,25-29,31-33,35,37-43H,6,8-9H2,(H,44,45)/t13?,17-,18-,22-,23-,25+,26+,27-,28-,29+,31-/m1/s1
SMILES (Click to copy)
C1C(C2=CC(=O)C3C(O)=C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(C(O)=O)O)=O)O4)=CC=3O2)=CC=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAADS0031
PubChem CID
101243496

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 590.97
Topological Polar Surface Area 327.94
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 1.28
Molar Refractivity 166.71

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Created at
-
Updated at
22nd Dec 2021