Structure Database (LMSD)

Common Name
Scutellarein 7,4'-dirhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111117
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
PATAJOYWUAAQGX-AAULDYCASA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-9-18(29)22(33)24(35)26(37-9)39-12-5-3-11(4-6-12)14-7-13(28)17-15(40-14)8-16(20(31)21(17)32)41-27-25(36)23(34)19(30)10(2)38-27/h3-10,18-19,22-27,29-36H,1-2H3/t9-,10-,18-,19-,22+,23+,24+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FEAGS0013
PubChem CID
101422417

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.05
Molar Refractivity 142.44

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Created at
-
Updated at
1st Dec 2021