Structure Database (LMSD)

Common Name
Galanginoside
Systematic Name
Synonyms
LM ID
LMPK12111630
Formula
C27H30O14
Exact Mass
Calculate m/z
578.163561
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)
AWCXRDFBKSQPEQ-JFVHAOBPSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-17(30)20(33)22(35)26(38-10)37-9-15-18(31)21(34)23(36)27(40-15)41-25-19(32)16-13(29)7-12(28)8-14(16)39-24(25)11-5-3-2-4-6-11/h2-8,10,15,17-18,20-23,26-31,33-36H,9H2,1H3/t10-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FA9GL0002
PubChem CID
98464939

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.95
Molar Refractivity 142.58

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Created at
-
Updated at
9th Jan 2022