Structure Database (LMSD)

Common Name
Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110464
Formula
C40H52O24
Exact Mass
Calculate m/z
916.28486
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)
JFQDZPMGDSMNAS-GGFPHKMISA-N
InChi (Click to copy)
InChI=1S/C40H52O24/c1-13-25(46)29(50)33(54)37(56-13)62-35-31(52)27(48)22(11-42)60-39(35)64-36-32(53)28(49)23(12-43)61-40(36)63-34-30(51)26(47)21(10-41)59-38(34)57-16-7-17(44)24-18(45)9-19(58-20(24)8-16)14-3-5-15(55-2)6-4-14/h3-9,13,21-23,25-44,46-54H,10-12H2,1-2H3/t13-,21+,22+,23+,25-,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39-,40-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FABGS0020
PubChem CID
44257902

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 771.18
Topological Polar Surface Area 384.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 2.34
Molar Refractivity 218.84

Admin

Created at
-
Updated at
21st Dec 2021