Structure Database (LMSD)

Common Name
3,8-Di-C-glucopyranosylapigenin
Systematic Name
Synonyms
LM ID
LMPK12110221
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
BQTKHKROBXTYBZ-OSJYNNEYSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-6-12-17(33)20(36)22(38)26(40-12)15-11(32)5-10(31)14-19(35)16(27-23(39)21(37)18(34)13(7-29)41-27)24(42-25(14)15)8-1-3-9(30)4-2-8/h1-5,12-13,17-18,20-23,26-34,36-39H,6-7H2/t12-,13-,17-,18-,20+,21+,22-,23-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0028
PubChem CID
101429636

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 275.34
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 15
logP 1.37
Molar Refractivity 143.54

Admin

Created at
-
Updated at
28th Nov 2021