Structure Database (LMSD)

Common Name
Ophrysanin
Systematic Name
Synonyms
LM ID
LMPK12010133
Formula
C23H21O14
Exact Mass
Calculate m/z
521.093135
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ADNURPZCKUPWPT-BYXWFHEMSA-O
InChi (Click to copy)
InChI=1S/C23H20O14/c24-9-4-12(26)10-6-15(20(35-14(10)5-9)8-1-2-11(25)13(27)3-8)36-23-19(30)18(29)17(28)16(37-23)7-34-22(33)21(31)32/h1-6,16-19,23,28-30H,7H2,(H4-,24,25,26,27,31,32)/p+1/t16-,17-,18+,19-,23-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(O)=O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0024
PubChem CID
101365915

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 422.30
Topological Polar Surface Area 237.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 1.73
Molar Refractivity 121.67

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Created at
-
Updated at
11th Nov 2021