Structure Database (LMSD)

HO OH O O HO OH HO O HO OH OH O O O O OH O
Common Name
Apigenin 7-rutinoside-4'-trans-caffeate
Systematic Name
Synonyms
LM ID
LMPK12110335
Formula
C36H36O17
Exact Mass
Calculate m/z
740.195255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VFFCBWDFYBEZAX-RGWXQZLTSA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+/t15-,26+,29-,30+,31+,32-,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=CC2OC(C3C=CC(OC(/C=C/C4C=CC(O)=C(O)C=4)=O)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAAGN0003
PubChem CID
44257791

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 628.71
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 4.27
Molar Refractivity 185.36

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Created at
-
Updated at
13th Sep 2021