Structure Database (LMSD)

Common Name
12-Dihydrodalbinol
Systematic Name
Synonyms
LM ID
LMPK12060042
Formula
C23H24O8
Exact Mass
Calculate m/z
428.14712
Status
Curated
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/

String Representations

InChiKey (Click to copy)
NCYYYSSAGZJHHG-UCMODRJZSA-N
InChi (Click to copy)
InChI=1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,22,24-26H,1,6,9-10H2,2-3H3/t16-,20-,22+,23-/m1/s1
SMILES (Click to copy)
C12O[C@@]([H])(C(CO)=C)CC=1C1O[C@]3([H])COC4=C(C=C(OC)C(OC)=C4)[C@]3(O)[C@@H](O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIFHXNF0010
PubChem CID
101318290

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 374.70
Topological Polar Surface Area 113.05
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 2.77
Molar Refractivity 111.11

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Created at
-
Updated at
11th Jan 2022