Structure Database (LMSD)

Common Name
Acacetin 7-(4'''-acetylrutinoside)
Systematic Name
Synonyms
  • Linarin monoacetate
LM ID
LMPK12110453
Formula
C30H34O15
Exact Mass
Calculate m/z
634.189775
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)
QZOBONFUOPKXNI-SPTABNQFSA-N
InChi (Click to copy)
InChI=1S/C30H34O15/c1-12-28(42-13(2)31)25(36)27(38)29(41-12)40-11-21-23(34)24(35)26(37)30(45-21)43-16-8-17(32)22-18(33)10-19(44-20(22)9-16)14-4-6-15(39-3)7-5-14/h4-10,12,21,23-30,32,34-38H,11H2,1-3H3/t12-,21+,23+,24-,25-,26+,27+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FABGS0009
PubChem CID
21630042

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 541.15
Topological Polar Surface Area 228.18
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 3.82
Molar Refractivity 157.02

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Created at
-
Updated at
25th Sep 2021