Structure Database (LMSD)

Systematic Name
8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone
Synonyms
LM ID
LMPK12140304
Formula
C16H13O5Cl
Exact Mass
Calculate m/z
320.045153
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
Streptomyces graminofaciens (#68212)
Actinomycetes (#1760)
BE-14348 substances, new specific estrogen-receptor binding inhibitors. Production, isolation, structure determination and biological properties.,
J Antibiot (Tokyo), 1990
Pubmed ID: 2276973

String Representations

InChiKey (Click to copy)
ZOHPKYIJNNAJAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H13ClO5/c1-7-14(21)12-10(19)6-11(20)13(17)16(12)22-15(7)8-2-4-9(18)5-3-8/h2-7,15,18-20H,1H3
SMILES (Click to copy)
C1C(O)=C(Cl)C2OC(C3C=CC(O)=CC=3)C(C)C(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FAANMH001
PubChem CID
14779471

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 267.16
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.41
Molar Refractivity 79.75

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Created at
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Updated at
12th Dec 2023