Structure Database (LMSD)

Common Name
Vitexin 3''',4'''-Di-O-acetyl 2''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110281
Formula
C31H34O16
Exact Mass
Calculate m/z
662.18469
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)
YSGRAAYVNSIFGD-LPSKBFPWSA-N
InChi (Click to copy)
InChI=1S/C31H34O16/c1-11-26(43-12(2)33)30(44-13(3)34)25(41)31(42-11)47-29-24(40)23(39)20(10-32)46-28(29)22-17(37)8-16(36)21-18(38)9-19(45-27(21)22)14-4-6-15(35)7-5-14/h4-9,11,20,23-26,28-32,35-37,39-41H,10H2,1-3H3/t11-,20+,23+,24-,25+,26-,28-,29+,30-,31-/m0/s1
SMILES (Click to copy)
C(O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3C(=O)C=C(C4C=CC(O)=CC=4)OC=32)[C@H](O)[C@@H]1OC(C)=O)(C)=O

Other Databases

METABOLOMICS ID
FL3FAACS0091
PubChem CID
102404325

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 564.60
Topological Polar Surface Area 256.25
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 3.85
Molar Refractivity 161.16

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Created at
-
Updated at
15th Oct 2021