Structure Database (LMSD)

Common Name
Dicliripariside C
Systematic Name
6,8-Dihydroxy-7,4'-dimethoxyflavone 6-rutinoside
Synonyms
LM ID
LMPK12110079
Formula
C29H34O15
Exact Mass
Calculate m/z
622.189775
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)
MBRCWLXDYZVRRR-PZBAPHHGSA-N
InChi (Click to copy)
InChI=1S/C29H34O15/c1-11-19(31)21(33)23(35)28(41-11)40-10-18-20(32)22(34)24(36)29(44-18)43-17-8-14-15(30)9-16(12-4-6-13(38-2)7-5-12)42-26(14)25(37)27(17)39-3/h4-9,11,18-24,28-29,31-37H,10H2,1-3H3/t11-,18+,19-,20+,21+,22-,23+,24+,28+,29+/m0/s1
SMILES (Click to copy)
C1(OC)C(O)=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=CC=1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)O1

Other Databases

METABOLOMICS ID
FL3F4AGS0001
PubChem CID
25087698

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.49
Topological Polar Surface Area 231.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.26
Molar Refractivity 154.02

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Created at
-
Updated at
24th Sep 2021