Structure Database (LMSD)

Common Name
Apigenin 7-cellobioside-4'-glucoside
Systematic Name
5,7,4'-Trihydroxyflavone 7-cellobioside-4'-glucoside
Synonyms
LM ID
LMPK12110395
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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)
NVYCRSROJRTVQP-TZFWSYDESA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c34-8-18-22(39)24(41)27(44)31(50-18)47-12-3-1-11(2-4-12)16-7-15(38)21-14(37)5-13(6-17(21)49-16)48-32-29(46)26(43)30(20(10-36)52-32)53-33-28(45)25(42)23(40)19(9-35)51-33/h1-7,18-20,22-37,39-46H,8-10H2/t18-,19-,20-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](CO)O2)C=C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0061
PubChem CID
102316694

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.40
Molar Refractivity 180.27

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Created at
-
Updated at
20th Dec 2021