Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 7-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12111191
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
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)
IWVVVMUHPPYDFH-IJTBWITGSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c28-6-15-19(33)22(36)24(38)26(43-15)40-7-16-20(34)23(37)25(39)27(44-16)42-14-5-13-17(21(35)18(14)32)11(31)4-12(41-13)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,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=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FECGS0018
PubChem CID
59991336

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
21st Sep 2021