Structure Database (LMSD)

Common Name
2''-O-p-Hydroxybenzoylorientin
Systematic Name
Synonyms
LM ID
LMPK12110516
Formula
C28H24O13
Exact Mass
Calculate m/z
568.121695
Status
Curated
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)
VEKZKYQEOBRVSP-MNSCYGPMSA-N
InChi (Click to copy)
InChI=1S/C28H24O13/c29-10-20-23(36)24(37)27(41-28(38)11-1-4-13(30)5-2-11)26(40-20)22-17(34)8-16(33)21-18(35)9-19(39-25(21)22)12-3-6-14(31)15(32)7-12/h1-9,20,23-24,26-27,29-34,36-37H,10H2/t20-,23-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1C(O)=CC=C(C(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2C3OC(C4C=C(O)C(O)=CC=4)=CC(=O)C=3C(O)=CC=2O)=O)C=1

Other Databases

METABOLOMICS ID
FL3FACCS0048
PubChem CID
11671370

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 470.15
Topological Polar Surface Area 229.65
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.70
Molar Refractivity 141.25

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Created at
-
Updated at
23rd Dec 2021