Structure Database (LMSD)

Common Name
3,6,8-Tri-C-xylosylapigenin
Systematic Name
Synonyms
LM ID
LMPK12110233
Formula
C30H34O17
Exact Mass
Calculate m/z
666.179605
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)
KVNPEARIEDGOLI-MQXVTXSVSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c31-9-3-1-8(2-4-9)26-15(29-24(42)18(36)11(33)6-45-29)21(39)13-20(38)14(28-23(41)17(35)10(32)5-44-28)22(40)16(27(13)47-26)30-25(43)19(37)12(34)7-46-30/h1-4,10-12,17-19,23-25,28-38,40-43H,5-7H2/t10-,11-,12-,17+,18+,19+,23-,24-,25-,28+,29+,30+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FAACS0040
PubChem CID
44257689

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 6
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 549.01
Topological Polar Surface Area 306.87
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 17
logP 1.37
Molar Refractivity 159.24

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Created at
-
Updated at
12th Nov 2021