Structure Database (LMSD)

Common Name
Acacetin 7-[2'''-(2-methylbutyryl)rutinoside]
Systematic Name
Synonyms
LM ID
LMPK12110454
Formula
C33H40O15
Exact Mass
Calculate m/z
676.236725
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)
QPRBEFUOPKPWPH-HRTMHOJESA-N
InChi (Click to copy)
InChI=1S/C33H40O15/c1-5-14(2)31(41)48-30-28(39)25(36)15(3)44-33(30)43-13-23-26(37)27(38)29(40)32(47-23)45-18-10-19(34)24-20(35)12-21(46-22(24)11-18)16-6-8-17(42-4)9-7-16/h6-12,14-15,23,25-30,32-34,36-40H,5,13H2,1-4H3/t14?,15-,23+,25-,26+,27-,28+,29+,30+,32+,33+/m0/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](OC(=O)C(CC)C)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FABGS0010
PubChem CID
44257893

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 593.05
Topological Polar Surface Area 228.18
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 4.85
Molar Refractivity 170.80

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Created at
-
Updated at
25th Sep 2021