Structure Database (LMSD)

Common Name
Orobol 6,8-di-C-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050234
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
RPKHTKXJJJHYOC-BOLWDHOCSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-4-11-17(33)21(37)23(39)26(42-11)14-19(35)13-16(32)8(7-1-2-9(30)10(31)3-7)6-41-25(13)15(20(14)36)27-24(40)22(38)18(34)12(5-29)43-27/h1-3,6,11-12,17-18,21-24,26-31,33-40H,4-5H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=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](CO)O1

Other Databases

METABOLOMICS ID
FLIAACCS0005
PubChem CID
21676218

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 295.57
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 16
logP 1.07
Molar Refractivity 145.20

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Created at
-
Updated at
18th Oct 2021