Structure Database (LMSD)

HO O O O O
Common Name
Nitiducol
Systematic Name
4-Geranyl-3-hydroxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070041
Formula
C26H28O5
Exact Mass
Calculate m/z
420.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
MNVKKIZBXXYHDP-FRKPEAEDSA-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+
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1C/C=C(\C)/CC/C=C(\C)/C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLID1CNI0002
PubChem CID
5378475

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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Updated at
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