Structure Database (LMSD)

OH O HO HO OH O OH HO HO O OH O O O O HO HO HO OH
Common Name
Vitexin 7-O-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12110313
Formula
C33H40O19
Exact Mass
Calculate m/z
740.216385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
HGBXMQQIDYBMQP-KGEGJHQOSA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-10-21(38)24(41)28(45)32(48-10)47-9-18-23(40)26(43)29(46)33(52-18)51-16-7-14(37)19-13(36)6-15(11-2-4-12(35)5-3-11)49-30(19)20(16)31-27(44)25(42)22(39)17(8-34)50-31/h2-7,10,17-18,21-29,31-35,37-46H,8-9H2,1H3/t10-,17+,18+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31-,32+,33+/m0/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](C)O3)O2)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3FAADS0028
PubChem CID
44257769

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 325.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 1.90
Molar Refractivity 177.84

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Created at
-
Updated at
13th Sep 2021