Structure Database (LMSD)

Common Name
Orientin 2''-O-(2'''-methylbutyrate)
Systematic Name
Synonyms
LM ID
LMPK12110531
Formula
C26H28O12
Exact Mass
Calculate m/z
532.15808
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IXJHFORJGDOBHK-JXYLWMJSSA-N
InChi (Click to copy)
InChI=1S/C26H28O12/c1-3-10(2)26(35)38-25-22(34)21(33)18(9-27)37-24(25)20-15(31)7-14(30)19-16(32)8-17(36-23(19)20)11-4-5-12(28)13(29)6-11/h4-8,10,18,21-22,24-25,27-31,33-34H,3,9H2,1-2H3/t10?,18-,21-,22+,24+,25-/m1/s1
SMILES (Click to copy)
O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C=C(O)C2C(=O)C=C(C3C=C(O)C(O)=CC=3)OC=21)C(CC)C

Other Databases

METABOLOMICS ID
FL3FACCS0063
PubChem CID
21578037

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 457.94
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 3.72
Molar Refractivity 133.27

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Created at
-
Updated at
30th Sep 2021