Structure Database (LMSD)

Common Name
Dalpatein 7-O-glucoside
Systematic Name
Dalpatin
Synonyms
LM ID
LMPK12050121
Formula
C24H24O12
Exact Mass
Calculate m/z
504.12678
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SSMIVTVDYTUWPJ-PFKOEMKTSA-N
InChi (Click to copy)
InChI=1S/C24H24O12/c1-30-13-5-17-16(33-9-34-17)3-10(13)12-8-32-14-6-18(15(31-2)4-11(14)20(12)26)35-24-23(29)22(28)21(27)19(7-25)36-24/h3-6,8,19,21-25,27-29H,7,9H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C(OC)=CC2C(=O)C(C3C(OC)=CC4OCOC=4C=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA2LGS0001
PubChem CID
44257252

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 413.62
Topological Polar Surface Area 172.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.00
Molar Refractivity 124.70

Admin

Created at
-
Updated at
18th Oct 2021