Structure Database (LMSD)

Systematic Name
3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside
Synonyms
LM ID
LMPK12111575
Formula
C29H34O16
Exact Mass
Calculate m/z
638.18469
Status
Active
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)
RVPRFBGAJPXOAQ-QXIQIBIYSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-38-12-4-5-13-14(8-12)42-26(11-6-15(39-2)20(32)16(7-11)40-3)27(19(13)31)45-28-24(36)22(34)18(10-41-28)44-29-25(37)23(35)21(33)17(9-30)43-29/h4-8,17-18,21-25,28-30,32-37H,9-10H2,1-3H3/t17-,18-,21+,22+,23+,24-,25-,28+,29+/m1/s1
SMILES (Click to copy)
C1C(OC)=C(O)C(OC)=CC=1C1=C(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)CO2)C(=O)C2C=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5F1GGS0003
PubChem CID
11135975

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 535.28
Topological Polar Surface Area 240.57
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 2.88
Molar Refractivity 155.96

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Created at
-
Updated at
27th Sep 2021