Structure Database (LMSD)

Common Name
Rocymosin B
Systematic Name
Synonyms
LM ID
LMPK12120582
Formula
C21H24O10
Exact Mass
Calculate m/z
436.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QDEYVZIVDAYDHY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2
SMILES (Click to copy)
C1(O)C=CC(C(=O)CC(O)C2C=CC(O)=CC=2)=C(OC2OC(CO)C(O)C(O)C2O)C=1

Other Databases

METABOLOMICS ID
FL1DHYGS0001
PubChem CID
42607726

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 382.40
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.30
Molar Refractivity 107.57

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Updated at
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