Structure Database (LMSD)

Common Name
Vicenin-1 6''-O-acetate
Systematic Name
Synonyms
LM ID
LMPK12110283
Formula
C28H30O15
Exact Mass
Calculate m/z
606.158475
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)
AIQCDEJOKQHKMO-OTJYDHCESA-N
InChi (Click to copy)
InChI=1S/C28H30O15/c1-9(29)40-8-15-20(34)23(37)25(39)28(43-15)18-22(36)17(27-24(38)19(33)13(32)7-41-27)21(35)16-12(31)6-14(42-26(16)18)10-2-4-11(30)5-3-10/h2-6,13,15,19-20,23-25,27-28,30,32-39H,7-8H2,1H3/t13-,15-,19+,20-,23+,24-,25-,27+,28+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0093
PubChem CID
44257739

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 506.55
Topological Polar Surface Area 261.18
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.29
Molar Refractivity 146.57

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Created at
-
Updated at
29th Nov 2021