Structure Database (LMSD)

Common Name
Acacetin 7-(2G-rhamnosyl)-rutinoside
Systematic Name
Synonyms
  • Neobudofficide
LM ID
LMPK12110463
Formula
Exact Mass
Calculate m/z
738.23712
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XQQFUXJSLVWQSS-ZVXXMESVSA-N
InChi (Click to copy)
InChI=1S/C34H42O18/c1-12-23(37)26(40)29(43)32(47-12)46-11-21-25(39)28(42)31(52-33-30(44)27(41)24(38)13(2)48-33)34(51-21)49-16-8-17(35)22-18(36)10-19(50-20(22)9-16)14-4-6-15(45-3)7-5-14/h4-10,12-13,21,23-35,37-44H,11H2,1-3H3/t12-,13-,21+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+/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](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](C)O3)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.00
Topological Polar Surface Area 283.10
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 3.54
Molar Refractivity 181.25

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Created at
-
Updated at
25th Sep 2021