Structure Database (LMSD)

Common Name
Isovolubilin
Systematic Name
Synonyms
LM ID
LMPK12050354
Formula
C23H24O9
Exact Mass
Calculate m/z
444.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MUVXOBQROCNFJU-UGTZYOLZSA-N
InChi (Click to copy)
InChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10-,18-,21+,22+,23-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FLIACBCS0001
PubChem CID
101289837

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.31
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.77
Molar Refractivity 116.15

Admin

Created at
-
Updated at
19th Oct 2021