Structure Database (LMSD)

Common Name
Ombuin 3-rutinoside-5-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112648
Formula
C35H44O21
Exact Mass
Calculate m/z
800.237515
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
UOOULRKANCNCRM-QJJZTEDHSA-N
InChi (Click to copy)
InChI=1S/C35H44O21/c1-11-21(38)25(42)28(45)33(51-11)50-10-19-23(40)27(44)30(47)35(55-19)56-32-24(41)20-16(52-31(32)12-4-5-15(49-3)14(37)6-12)7-13(48-2)8-17(20)53-34-29(46)26(43)22(39)18(9-36)54-34/h4-8,11,18-19,21-23,25-30,33-40,42-47H,9-10H2,1-3H3/t11-,18+,19+,21-,22+,23+,25+,26-,27-,28+,29+,30+,33+,34+,35-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL5FCEGL0004
PubChem CID
44259624

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 670.67
Topological Polar Surface Area 332.79
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 21
logP 2.16
Molar Refractivity 191.47

Admin

Created at
-
Updated at
24th Sep 2021