Structure Database (LMSD)

Common Name
Vitexin 6''-(3-hydroxy-3-methylglutarate)
Systematic Name
Synonyms
LM ID
LMPK12110234
Formula
C27H28O14
Exact Mass
Calculate m/z
576.14791
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)
FUKCNWJCRSRWIJ-YRNYRATLSA-N
InChi (Click to copy)
InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)/t17-,22-,23+,24-,26+,27?/m1/s1
SMILES (Click to copy)
OC(=O)CC(C)(O)CC(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](C2=C(O)C=C(O)C3C(=O)C=C(C4C=CC(O)=CC=4)OC=32)O1)=O

Other Databases

METABOLOMICS ID
FL3FAACS0041
PubChem CID
101660210

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 490.18
Topological Polar Surface Area 246.72
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.88
Molar Refractivity 140.16

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Created at
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Updated at
15th Oct 2021