Structure Database (LMSD)

Common Name
Orobol 8-C-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12050232
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)
PPCJHDPUVJLYLC-ZIXMXCCESA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-8(24)33-7-15-19(30)20(31)21(32)23(35-15)17-14(28)5-13(27)16-18(29)10(6-34-22(16)17)9-2-3-11(25)12(26)4-9/h2-6,15,19-21,23,25-28,30-32H,7H2,1H3/t15-,19-,20+,21-,23+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C2OC=C(C3C=CC(O)=C(O)C=3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIAACCS0003
PubChem CID
44257295

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