Structure Database (LMSD)

Common Name
3'-Prenylrubranine
Systematic Name
Synonyms
LM ID
LMPK12120500
Formula
C30H34O4
Exact Mass
Calculate m/z
458.24571
Status
Curated
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)
FYCUILMSDSLIGD-NLBJBFNFSA-N
InChi (Click to copy)
InChI=1S/C30H34O4/c1-18(2)11-13-20-26(32)25(23(31)14-12-19-9-7-6-8-10-19)28-24-21-17-30(5,34-27(20)24)16-15-22(21)29(3,4)33-28/h6-12,14,21-22,32H,13,15-17H2,1-5H3/b14-12+/t21-,22-,30+/m0/s1
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/C)C2O[C@]3(C)CC[C@]4([H])C(C)(C)OC=1C=2[C@@]4([H])C3

Other Databases

METABOLOMICS ID
FL1DA9NR0002
PubChem CID
42607682

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 455.36
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.58
Molar Refractivity 135.89

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Updated at
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