Structure Database (LMSD)

Common Name
Dalbinol O-glucoside
Systematic Name
Synonyms
  • Dalbin
LM ID
LMPK12060031
Formula
C29H32O13
Exact Mass
Calculate m/z
588.184295
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Dalbergia latifolia (#1288010)
Magnoliopsida (#3398)
Dalbin: A 12a-Hydroxy rotenoid glycoside from Dalbergia latifolia,
Phytochemistry, 1979

String Representations

InChiKey (Click to copy)
MLGRWAZPBZFAGL-NHPGOWOXSA-N
InChi (Click to copy)
InChI=1S/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3/t17?,21-,22?,23-,24+,25-,28-,29?/m1/s1
SMILES (Click to copy)
C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C(C1OC2C=CC3C(=O)C4(O)C5C(OCC4OC=3C=2C1)=CC(OC)=C(OC)C=5)=C

Other Databases

METABOLOMICS ID
FLIFHXGF0001
PubChem CID
44257405

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 6
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 507.45
Topological Polar Surface Area 191.11
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 2.46
Molar Refractivity 146.16

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Created at
-
Updated at
5th May 2022