Structure Database (LMSD)

Common Name
Rhamnetin 3-galactoside-3'-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112602
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
PMCPOMBJNMAESR-CMWHQFSMSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-14-5-10(3-4-12(14)30)25-26(44-28-24(38)22(36)19(33)16(8-29)43-28)20(34)17-13(31)6-11(39-2)7-15(17)41-25/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27-,28-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCCGA0005
PubChem CID
102153832

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.31
Molar Refractivity 150.90

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Created at
-
Updated at
28th Nov 2021