Structure Database (LMSD)

Common Name
Leucadenone D
Systematic Name
Synonyms
LM ID
LMPK12140155
Formula
C33H32O7
Exact Mass
Calculate m/z
540.214805
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VAJKIKOYPOZJCO-PTMAZNHLSA-N
InChi (Click to copy)
InChI=1S/C33H32O7/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)39-28(23)24-22(19-14-10-7-11-15-19)25-29(36)31(2,3)30(37)32(4,5)33(25,38)40-27(17)24/h6-15,21-22,25,35,38H,16H2,1-5H3/t21-,22+,25-,33+/m0/s1
SMILES (Click to copy)
C1(C)(C)C(=O)[C@]2([H])[C@H](C3C=CC=CC=3)C3C4O[C@H](C5C=CC=CC=5)CC(=O)C=4C(O)=C(C)C=3O[C@@]2(O)C(C)(C)C1=O

Other Databases

METABOLOMICS ID
FL2FA9NC0010
PubChem CID
15409093

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 6
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 502.45
Topological Polar Surface Area 114.27
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.73
Molar Refractivity 147.04

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Updated at
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