Structure Database (LMSD)

Common Name
Orobol 6-C-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12050233
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
ZIKWNNIZDCRJGO-IBUWVLCJSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-8(24)33-7-15-19(29)21(31)22(32)23(35-15)16-13(27)5-14-17(20(16)30)18(28)10(6-34-14)9-2-3-11(25)12(26)4-9/h2-6,15,19,21-23,25-27,29-32H,7H2,1H3/t15-,19-,21+,22-,23+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(O)=C(O)C=3)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O1

Other Databases

METABOLOMICS ID
FLIAACCS0004
PubChem CID
44257296

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.70
Molar Refractivity 119.49

Admin

Created at
-
Updated at
18th Oct 2021