Structure Database (LMSD)

Common Name
Nitiducol
Systematic Name
4-Geranyl-3-hydroxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070041
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]
Pterocarpans [PK1207]

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)
MNVKKIZBXXYHDP-MWZUCSFSSA-N
InChi (Click to copy)
InChI=1S/C26H28O5/c1-15(2)5-4-6-16(3)7-8-17-21(27)10-9-18-25(17)28-13-20-19-11-23-24(30-14-29-23)12-22(19)31-26(18)20/h5,7,9-12,20,26-27H,4,6,8,13-14H2,1-3H3/b16-7+/t20-,26-/m1/s1
SMILES (Click to copy)
C1(O)C=CC2[C@@]3([H])OC4=CC5OCOC=5C=C4[C@@]3([H])COC=2C=1C/C=C(\C)/CC/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLID1CNI0002
PubChem CID
21161133

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 397.59
Topological Polar Surface Area 65.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.25
Molar Refractivity 118.89

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Created at
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Updated at
22nd Jan 2026