Structure Database (LMSD)

Common Name
Clitorin
Systematic Name
3-[(O-6-deoxy-α-L-mannopyranosyl-(1-2)-O-[6-deoxy-α-L-mannopyranosyl-(1-6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12113404
Formula
C33H40O19
Exact Mass
Calculate m/z
740.216385
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
Clitoria ternatea (#43366)
Magnoliopsida (#3398)
Malonylated flavonol glycosides from the petals of Clitoria ternatea.,
Phytochemistry, 2003
Pubmed ID: 12482461

String Representations

InChiKey (Click to copy)
WRXVPTMENPZUIZ-QEZWUOJGSA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C2=C(O)C=1

Other Databases

PubChem CID
11592917

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 618.49
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.94
Molar Refractivity 178.03

Admin

Created at
7th Jun 2021
Updated at
7th Jun 2021