Structure Database (LMSD)

Common Name
Rhamnazin 3-rhamninoside
Systematic Name
Synonyms
LM ID
LMPK12112631
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]

References

Taxonomy Information

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

String Representations

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

Other Databases

METABOLOMICS ID
FL5FCDGA0003
PubChem CID
44715479

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

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Created at
-
Updated at
23rd Dec 2021