Structure Database (LMSD)

O OH OH HO H O
Common Name
Abyssinone V
Systematic Name
Synonyms
LM ID
LMPK12140275
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
LQHKFMYWTKORCE-QFIPXVFZSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@]([H])(C3C=C(C/C=C(\C)/C)C(O)=C(C/C=C(\C)/C)C=3)CC(=O)C2=C(O)C=1

References

Taxonomy Information

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

Other Databases

KEGG ID
C09319
CHEBI ID
2368
METABOLOMICS ID
FL2FAANI0001
PubChem CID
442153

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 402.37
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.53
Molar Refractivity 116.46

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Created at
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Updated at
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