Structure Database (LMSD)

Systematic Name
cis-12a-Hydroxyrot-2'-enonic acid
Synonyms
LM ID
LMPK12060045
Formula
C23H24O7
Exact Mass
Calculate m/z
412.152205
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GHBZHAWROFXWAR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H24O7/c1-12(2)5-6-13-16(24)8-7-14-21(13)30-20-11-29-17-10-19(28-4)18(27-3)9-15(17)23(20,26)22(14)25/h5,7-10,20,24,26H,6,11H2,1-4H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC3COC4C(=CC(OC)=C(OC)C=4)C3(O)C(=O)C=2C=C1

Other Databases

CHEBI ID
184485
METABOLOMICS ID
FLIFHXNI0001
PubChem CID
44257415

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 375.63
Topological Polar Surface Area 98.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.71
Molar Refractivity 109.93

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Updated at
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