Structure Database (LMSD)

Common Name
Isoorientin 6''-O-caffeate
Systematic Name
Synonyms
LM ID
LMPK12110526
Formula
C30H26O14
Exact Mass
Calculate m/z
610.13226
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)
AINXWDZMEIYUSK-PDAWMBKQSA-N
InChi (Click to copy)
InChI=1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+/t22-,26-,28+,29-,30+/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](C2=C(O)C3C(=O)C=C(C4C=C(O)C(O)=CC=4)OC=3C=C2O)O1)C(/C=C/C1C=CC(O)=C(O)C=1)=O

Other Databases

METABOLOMICS ID
FL3FACCS0058
PubChem CID
101687176

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 510.90
Topological Polar Surface Area 249.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.80
Molar Refractivity 152.62

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Created at
-
Updated at
30th Sep 2021