Structure Database (LMSD)

Systematic Name
5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside
Synonyms
LM ID
LMPK12100033
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VAPVFWUBNBLVMB-CMWLGVBASA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-14-5-9(23)4-13-17(14)10(6-16(26)30-13)8-1-2-11(24)12(25)3-8/h1-6,15,18-25,27-29H,7H2/t15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNAACGS0001
PubChem CID
14134093

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 110.47

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Created at
-
Updated at
23rd Sep 2021