Structure Database (LMSD)

Common Name
Volubilin
Systematic Name
Synonyms
LM ID
LMPK12050355
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)
DXJQWYBXEGXWSW-GRMHDWRHSA-N
InChi (Click to copy)
InChI=1S/C23H24O9/c1-10-18(25)20(27)21(28)23(32-10)17-15(30-3)8-14(24)16-19(26)13(9-31-22(16)17)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23-25,27-28H,1-3H3/t10-,18-,20+,21+,23-/m0/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIACBCS0002
PubChem CID
101286207

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

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Created at
-
Updated at
18th Oct 2021