Structure Database (LMSD)

Common Name
Quercetin 3-laminaribioside
Systematic Name
Synonyms
LM ID
LMPK12112095
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
RAMYMBNTEMMDSX-IKQCVBCTSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21-,22-,24+,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FACGL0010
PubChem CID
101683504

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 509.47
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.62
Molar Refractivity 147.82

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Created at
-
Updated at
19th Oct 2021