Structure Database (LMSD)

Common Name
12-Dihydrodalbinol O-glucoside
Systematic Name
Synonyms
  • 12-Dihydrodalbin
LM ID
LMPK12060032
Formula
C29H34O13
Exact Mass
Calculate m/z
590.199945
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 monetaria (#450027)
Magnoliopsida (#3398)
Isoflavanoid constituents from Dalbergia monetaria,
Phytochemistry, 1985

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

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
-
Updated at
11th Jan 2022