Structure Database (LMSD)

Common Name
Nitidulin
Systematic Name
3-[3,4-Dihydro-8-methyl-8-(4-methyl-3-pentenyl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-6-methoxy-1,2-benzenediol
Synonyms
LM ID
LMPK12080023
Formula
C26H30O5
Exact Mass
Calculate m/z
422.209326
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)
GRHKVSQNMXZXME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3
SMILES (Click to copy)
C12OC(C)(CC/C=C(\C)/C)C=CC=1C1OCC(C3=CC=C(OC)C(O)=C3O)CC=1C=C2

Other Databases

METABOLOMICS ID
FLIC1LNP0012
PubChem CID
630902

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 409.95
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.31
Molar Refractivity 122.44

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Created at
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Updated at
15th Apr 2025