Structure Database (LMSD)

Common Name
Nitiducarpin
Systematic Name
Synonyms
LM ID
LMPK12070049
Formula
C26H26O5
Exact Mass
Calculate m/z
418.178025
Status
Active
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/

String Representations

InChiKey (Click to copy)
BRJDSJJWJLKHSZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O5/c1-15(2)5-4-9-26(3)10-8-16-20(31-26)7-6-17-24(16)27-13-19-18-11-22-23(29-14-28-22)12-21(18)30-25(17)19/h5-8,10-12,19,25H,4,9,13-14H2,1-3H3
SMILES (Click to copy)
C12OC(CC/C=C(\C)/C)(C)C=CC=1C1OCC3C4=CC5OCOC=5C=C4OC3C=1C=C2

Other Databases

METABOLOMICS ID
FLID1CNP0005
PubChem CID
630656

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 385.23
Topological Polar Surface Area 56.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.51
Molar Refractivity 118.35

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Updated at
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