Structure Database (LMSD)

Common Name
Apigenin 7-(6''-acetylalloside)-4'-alloside
Systematic Name
Synonyms
LM ID
LMPK12110387
Formula
C29H32O16
Exact Mass
Calculate m/z
636.16904
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)
RVQHAYGFBOZFPZ-LSHVOLAESA-N
InChi (Click to copy)
InChI=1S/C29H32O16/c1-11(31)40-10-20-23(35)25(37)27(39)29(45-20)42-14-6-15(32)21-16(33)8-17(43-18(21)7-14)12-2-4-13(5-3-12)41-28-26(38)24(36)22(34)19(9-30)44-28/h2-8,19-20,22-30,32,34-39H,9-10H2,1H3/t19-,20-,22-,23-,24-,25-,26-,27-,28-,29-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0053
PubChem CID
21721986

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 532.64
Topological Polar Surface Area 259.41
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.43
Molar Refractivity 154.13

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Created at
-
Updated at
22nd Dec 2021