Structure Database (LMSD)

Common Name
Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)]
Systematic Name
Synonyms
LM ID
LMPK12110456
Formula
C42H54O25
Exact Mass
Calculate m/z
958.295425
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)
QOZYYIZALVCMCA-FRKSXZSKSA-N
InChi (Click to copy)
InChI=1S/C42H54O25/c1-14-27(47)30(50)34(54)40(60-14)66-37-25(13-59-39-33(53)31(51)28(48)23(11-43)63-39)65-42(38(36(37)56)67-41-35(55)32(52)29(49)24(64-41)12-58-15(2)44)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3/t14-,23+,24+,25+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40-,41-,42+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FABGS0012
PubChem CID
44257895

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 811.93
Topological Polar Surface Area 390.62
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 25
logP 2.91
Molar Refractivity 228.39

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Created at
-
Updated at
10th Dec 2021