Structure Database (LMSD)

Common Name
Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside
Systematic Name
Synonyms
LM ID
LMPK12110388
Formula
C31H34O17
Exact Mass
Calculate m/z
678.179605
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)
JBQUODZYFWCFIH-MOFAGTPGSA-N
InChi (Click to copy)
InChI=1S/C31H34O17/c1-12(33)42-11-22-29(43-13(2)34)26(39)28(41)31(48-22)45-16-7-17(35)23-18(36)9-19(46-20(23)8-16)14-3-5-15(6-4-14)44-30-27(40)25(38)24(37)21(10-32)47-30/h3-9,21-22,24-32,35,37-41H,10-11H2,1-2H3/t21-,22-,24-,25-,26+,27-,28-,29-,30-,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@H](OC(C)=O)[C@@H](COC(=O)C)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0054
PubChem CID
21721987

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 573.39
Topological Polar Surface Area 265.48
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 3.00
Molar Refractivity 163.68

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Created at
-
Updated at
22nd Dec 2021