Structure Database (LMSD)

Common Name
Scutellarein 7-glucosyl-(1->4)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111112
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
UZOYWBGCIFXZGF-JZCMWQRTSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-25(42-27-23(36)21(34)19(32)16(8-28)41-27)22(35)24(37)26(38-9)40-15-7-14-17(20(33)18(15)31)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,19,21-29,31-37H,8H2,1H3/t9-,16+,19+,21-,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]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FEAGS0008
PubChem CID
102145067

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.66
Molar Refractivity 144.25

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Created at
-
Updated at
4th Jan 2022