Structure Database (LMSD)

Common Name
Acacetin 7-O-[2'''-O-rhamnosyl-2''-O-glucosylglucoside
Systematic Name
Synonyms
LM ID
LMPK12110460
Formula
C34H42O19
Exact Mass
Calculate m/z
754.232035
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)
NSHODVPTAXCSGW-ITHKCGJZSA-N
InChi (Click to copy)
InChI=1S/C34H42O19/c1-12-23(39)26(42)29(45)32(47-12)52-31-28(44)25(41)21(11-36)51-34(31)53-30-27(43)24(40)20(10-35)50-33(30)48-15-7-16(37)22-17(38)9-18(49-19(22)8-15)13-3-5-14(46-2)6-4-13/h3-9,12,20-21,23-37,39-45H,10-11H2,1-2H3/t12-,20+,21+,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33+,34-/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]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)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)C=12

Other Databases

METABOLOMICS ID
FL3FABGS0016
PubChem CID
102064905

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 635.79
Topological Polar Surface Area 303.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 2.79
Molar Refractivity 183.15

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Created at
-
Updated at
21st Dec 2021