Structure Database (LMSD)

Common Name
Quercetin 3-(2Gal-apiosylrobinobioside)
Systematic Name
Synonyms
LM ID
LMPK12112058
Formula
C32H38O20
Exact Mass
Calculate m/z
742.19565
Status
Active
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)
UPVDFUGORYNXMW-KLXPPFNHSA-N
InChi (Click to copy)
InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17+,19-,20-,22+,23-,24+,27+,28-,29+,30-,31-,32+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](CO)(O)[C@H]3O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0018
PubChem CID
44259108

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 2.26
Molar Refractivity 175.08

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Updated at
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