Structure Database (LMSD)

Common Name
Chrysin 7-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12110151
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
XGMGGAPZYUWNMO-IPOZFMEPSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c28-9-17-20(31)22(33)24(35)26(40-17)37-10-18-21(32)23(34)25(36)27(41-18)38-12-6-13(29)19-14(30)8-15(39-16(19)7-12)11-4-2-1-3-5-11/h1-8,17-18,20-29,31-36H,9-10H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FA9GS0006
PubChem CID
101740041

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.50
Molar Refractivity 142.82

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Created at
-
Updated at
25th Nov 2021