Structure Database (LMSD)

Common Name
Acacetin 7-apiosyl (1->6)-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12110462
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
FSUVCZVLSOYPAU-MFYRMPRMSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)O2)C=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FABGS0018
PubChem CID
10303631

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.86
Molar Refractivity 142.85

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Created at
-
Updated at
28th Nov 2021