Structure Database (LMSD)

Common Name
Neolinderatone
Systematic Name
Synonyms
LM ID
LMPK12140211
Formula
C35H44O4
Exact Mass
Calculate m/z
528.32396
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)
CVKXAEQFTCAGJZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H44O4/c1-19(2)24-14-12-21(5)16-26(24)30-33(37)31(27-17-22(6)13-15-25(27)20(3)4)35-32(34(30)38)28(36)18-29(39-35)23-10-8-7-9-11-23/h7-11,16-17,19-20,24-27,29,37-38H,12-15,18H2,1-6H3
SMILES (Click to copy)
C1(C2C(C(C)C)CCC(C)=C2)C(O)=C(C2C=C(C)CCC2C(C)C)C2OC(C3C=CC=CC=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FA9NR0002
PubChem CID
14376406

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 541.86
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.00
Molar Refractivity 156.65

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Updated at
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