Structure Database (LMSD)

Common Name
4beta-Hydroxyobovatachromene
Systematic Name
Synonyms
LM ID
LMPK12020213
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GUGLXICOVCCFRU-GBESFXJTSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-21(2)9-8-13-14(27-21)10-15(25-3)16-17(23)18(24)19(26-20(13)16)11-4-6-12(22)7-5-11/h4-10,17-19,22-24H,1-3H3/t17-,18-,19+/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1O[C@H](C3C=CC(O)=CC=3)[C@@H](O)[C@@H](O)C=1C(OC)=C2

Other Databases

METABOLOMICS ID
FL6DBANP0001
PubChem CID
44257164

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 334.88
Topological Polar Surface Area 92.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.69
Molar Refractivity 100.20

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Updated at
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