Structure Database (LMSD)

Common Name
Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110467
Formula
C38H46O21
Exact Mass
Calculate m/z
838.253165
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)
LUNOGRDZPAZLBH-GVXTYRCESA-N
InChi (Click to copy)
InChI=1S/C38H46O21/c1-14-34(54-16(3)40)30(46)32(48)36(53-14)52-13-24-27(43)29(45)31(47)37(57-24)59-35-28(44)25(12-51-15(2)39)58-38(33(35)49)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14-,24+,25+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37-,38+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(=O)C)[C@H](C)O4)O3)[C@H](O)[C@@H](COC(C)=O)O2)C=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FABGS0023
PubChem CID
44257905

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 717.29
Topological Polar Surface Area 315.47
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 21
logP 3.94
Molar Refractivity 202.25

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Created at
-
Updated at
4th Jan 2022