Structure Database (LMSD)

Common Name
Rubranine
Systematic Name
Synonyms
LM ID
LMPK12120499
Formula
C25H26O4
Exact Mass
Calculate m/z
390.18311
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)
JBBGZRUAGCHOGS-PLZINWHGSA-N
InChi (Click to copy)
InChI=1S/C25H26O4/c1-24(2)17-11-12-25(3)14-16(17)21-20(28-25)13-19(27)22(23(21)29-24)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,27H,11-12,14H2,1-3H3/b10-9+/t16-,17-,25+/m0/s1
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=CC2O[C@]3(C)CC[C@]4([H])C(C)(C)OC=1C=2[C@@]4([H])C3

Other Databases

METABOLOMICS ID
FL1DA9NR0001
PubChem CID
42607681

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 371.50
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.07
Molar Refractivity 112.76

Admin

Created at
-
Updated at
-