Structure Database (LMSD)

Common Name
Apigenin 5-rhamnosyl-(1->2)-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110385
Formula
C29H32O15
Exact Mass
Calculate m/z
620.174125
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)
XWKQNYZOJMXAQE-LUPQTMGSSA-N
InChi (Click to copy)
InChI=1S/C29H32O15/c1-11-22(34)24(36)26(38)28(40-11)44-27-25(37)23(35)20(10-39-12(2)30)43-29(27)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0051
PubChem CID
24763247

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 523.85
Topological Polar Surface Area 239.18
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.52
Molar Refractivity 152.13

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Created at
-
Updated at
22nd Dec 2021