Structure Database (LMSD)

Common Name
6-C-Glucopyranosyl-8-C-xylopyranosylchrysoeriol
Systematic Name
Synonyms
LM ID
LMPK12110746
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)
LIRLYQFWSMOJCN-PAKAEMKSSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-39-13-4-8(2-3-9(13)29)12-5-10(30)15-20(34)16(27-24(38)22(36)19(33)14(6-28)42-27)21(35)17(25(15)41-12)26-23(37)18(32)11(31)7-40-26/h2-5,11,14,18-19,22-24,26-29,31-38H,6-7H2,1H3/t11-,14-,18+,19-,22+,23-,24-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C2OC(C3C=CC(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FADCS0009
PubChem CID
102145148

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.73
Molar Refractivity 143.57

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Created at
-
Updated at
9th Jan 2022