Structure Database (LMSD)

Common Name
12-Dihydrodalbinol O-glucoside
Systematic Name
Synonyms
  • 12-Dihydrodalbin
LM ID
LMPK12060032
Status
Active
Exact Mass
Calculate m/z
590.199945
Formula
C29H34O13
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
SFNXYXPFXFEMOK-JEYDOWSWSA-N
InChi (Click to copy)
InChI=1S/C29H34O13/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/h4-5,7-8,17,21-25,27-28,30-35H,1,6,9-11H2,2-3H3/t17-,21-,22-,23-,24+,25-,27+,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([C@]1([H])OC2C=CC3[C@H](O)[C@@]4(O)C5C(OC[C@@]4([H])OC=3C=2C1)=CC(OC)=C(OC)C=5)=C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dalbergia monetaria (#450027)
Magnoliopsida (#3398)
Isoflavanoid constituents from Dalbergia monetaria,
Phytochemistry, 1985
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLIFHXGF0002
PubChem CID
101427479

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 6
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 510.09
Topological Polar Surface Area 194.27
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.31
Molar Refractivity 146.79

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Created at
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Updated at
11th Jan 2022