Structure Database (LMSD)

Common Name
6,8-Di-C-rhamnosylapigenin
Systematic Name
Synonyms
LM ID
LMPK12110251
Formula
C27H30O13
Exact Mass
Calculate m/z
562.168646
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)
KBUZXDWTJJMXMB-JTOZQIAHSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-8-17(30)21(34)23(36)26(38-8)15-19(32)14-12(29)7-13(10-3-5-11(28)6-4-10)40-25(14)16(20(15)33)27-24(37)22(35)18(31)9(2)39-27/h3-9,17-18,21-24,26-28,30-37H,1-2H3/t8-,9-,17-,18-,21+,22+,23+,24+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FAACS0058
PubChem CID
44257707

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 474.31
Topological Polar Surface Area 234.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 2.85
Molar Refractivity 139.74

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Created at
-
Updated at
22nd Dec 2021