Structure Database (LMSD)

Common Name
Acacetin 7-O-[6''-O-glucosyl-2''-O-(3'''-acetylrhamnosyl)glucoside
Systematic Name
Synonyms
LM ID
LMPK12110459
Formula
C36H44O20
Exact Mass
Calculate m/z
796.2426
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)
CQOUYNHJMDGOBI-QUPDQKRCSA-N
InChi (Click to copy)
InChI=1S/C36H44O20/c1-13-25(41)32(51-14(2)38)31(47)35(50-13)56-33-29(45)27(43)23(12-49-34-30(46)28(44)26(42)22(11-37)54-34)55-36(33)52-17-8-18(39)24-19(40)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-37,39,41-47H,11-12H2,1-3H3/t13-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+/m0/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=12

Other Databases

METABOLOMICS ID
FL3FABGS0015
PubChem CID
102064904

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 676.54
Topological Polar Surface Area 309.40
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 20
logP 3.37
Molar Refractivity 192.70

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Created at
-
Updated at
21st Dec 2021