Structure Database (LMSD)

Common Name
Nitidulan
Systematic Name
6-[3,4-Dihydro-8-methyl-8-(4-methyl-3-pentenyl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-1,3-benzodioxol-5-ol
Synonyms
LM ID
LMPK12080022
Formula
C26H28O5
Exact Mass
Calculate m/z
420.193676
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Dalbergia nitidula (#1265830)
Magnoliopsida (#3398)
Structure and synthesis of some complex pyranoisoflavonoids from the bark of Dalbergia nitidula Welw. ex Bak,
J Chem Soc Perkin Trans, 1978

String Representations

InChiKey (Click to copy)
CBOJKMZBEYAWFP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O5/c1-16(2)5-4-9-26(3)10-8-19-22(31-26)7-6-17-11-18(14-28-25(17)19)20-12-23-24(13-21(20)27)30-15-29-23/h5-8,10,12-13,18,27H,4,9,11,14-15H2,1-3H3
SMILES (Click to copy)
C12OC(C)(CC/C=C(\C)/C)C=CC=1C1OCC(C3=CC4OCOC=4C=C3O)CC=1C=C2

Other Databases

METABOLOMICS ID
FLIC1LNP0011
PubChem CID
630783

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 397.59
Topological Polar Surface Area 65.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.32
Molar Refractivity 120.35

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Created at
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Updated at
15th Apr 2025