Structure Database (LMSD)

Common Name
Quercetin 3-rutinoside-3'-apioside
Systematic Name
Synonyms
  • Plantaovaside
LM ID
LMPK12112248
Formula
C32H38O20
Exact Mass
Calculate m/z
742.19565
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)
BXTILNZWGBBYCX-MRWTXQPOSA-N
InChi (Click to copy)
InChI=1S/C32H38O20/c1-10-19(37)22(40)24(42)29(48-10)46-7-17-20(38)23(41)25(43)30(51-17)52-27-21(39)18-14(36)5-12(34)6-16(18)49-26(27)11-2-3-13(35)15(4-11)50-31-28(44)32(45,8-33)9-47-31/h2-6,10,17,19-20,22-25,28-31,33-38,40-45H,7-9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28-,29+,30-,31-,32+/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O[C@H]2[C@H](O)[C@](CO)(O)CO2)=CC=1C1=C(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](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0083
PubChem CID
102023201

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 609.98
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.90
Molar Refractivity 175.18

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Created at
-
Updated at
24th Sep 2021