Structure Database (LMSD)

Common Name
Isorhamnetin 3-glucoside-7-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12112359
Formula
C34H42O22
Exact Mass
Calculate m/z
802.21678
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)
CZEPGRFOSIXBAN-JVZAQKPVSA-N
InChi (Click to copy)
InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(56-34-29(48)25(44)21(40)17(8-36)54-34)23(42)19-13(38)5-11(6-15(19)52-30)51-33-28(47)26(45)22(41)18(55-33)9-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28-,29-,32-,33-,34+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)=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)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0031
PubChem CID
154809467

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 662.16
Topological Polar Surface Area 364.02
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 1.11
Molar Refractivity 188.48

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Created at
-
Updated at
25th Nov 2021