Structure Database (LMSD)

Common Name
Rhamnazin 3-isorhamninoside
Systematic Name
Synonyms
LM ID
LMPK12112632
Formula
C35H44O20
Exact Mass
Calculate m/z
784.2426
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RKDYSYBFDLUFOO-HRMKRWLSSA-N
InChi (Click to copy)
InChI=1S/C35H44O20/c1-11-21(38)24(41)27(44)34(50-11)54-30-12(2)51-33(29(46)26(30)43)49-10-19-22(39)25(42)28(45)35(53-19)55-32-23(40)20-16(37)8-14(47-3)9-18(20)52-31(32)13-5-6-15(36)17(7-13)48-4/h5-9,11-12,19,21-22,24-30,33-39,41-46H,10H2,1-4H3/t11-,12-,19+,21-,22-,24+,25-,26-,27+,28+,29+,30-,33+,34-,35-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(O)=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]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCDGA0004
PubChem CID
5490311
NP-MRD ID(NMR)
NP0151110

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 661.88
Topological Polar Surface Area 312.56
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 3.25
Molar Refractivity 189.47

Admin

Created at
-
Updated at
23rd Dec 2021