Structure Database (LMSD)

OH OH O HO HO HO NH O OH O OH OH O
Common Name
Davallioside A
Systematic Name
Synonyms
LM ID
LMPK12020044
Formula
C25H29NO12
Exact Mass
Calculate m/z
535.168979
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

String Representations

InChiKey (Click to copy)
CJKRQCZVORIZCO-VWHNQVRASA-N
InChi (Click to copy)
InChI=1S/C25H29NO12/c27-8-17-20(33)21(34)22(35)25(37-17)36-16-6-10-13(29)7-15(31)19(11-2-4-18(32)26-11)24(10)38-23(16)9-1-3-12(28)14(30)5-9/h1,3,5,7,11,16-17,20-23,25,27-31,33-35H,2,4,6,8H2,(H,26,32)/t11?,16-,17-,20-,21-,22-,23-,25-/m1/s1
SMILES (Click to copy)
C1(O)=C(C2CCC(=O)N2)C2O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O3)CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL63ACGCN001
PubChem CID
21630024

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 455.46
Topological Polar Surface Area 222.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 1.32
Molar Refractivity 128.94

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Created at
-
Updated at
15th Oct 2021