Structure Database (LMSD)

Common Name
Apigenin 7-neohesperidoside-4'-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12110366
Formula
C39H50O24
Exact Mass
Calculate m/z
902.26921
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)
OUHHAZOMFYTDDU-HWRMAZNUSA-N
InChi (Click to copy)
InChI=1S/C39H50O24/c1-12-24(45)28(49)32(53)36(55-12)62-35-31(52)27(48)22(11-42)61-39(35)57-15-6-16(43)23-17(44)8-18(58-19(23)7-15)13-2-4-14(5-3-13)56-38-34(30(51)26(47)21(10-41)60-38)63-37-33(54)29(50)25(46)20(9-40)59-37/h2-8,12,20-22,24-43,45-54H,9-11H2,1H3/t12-,20+,21+,22+,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,36-,37-,38+,39+/m0/s1
SMILES (Click to copy)
C1(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](CO)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0032
PubChem CID
44257822

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 753.88
Topological Polar Surface Area 395.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 1.68
Molar Refractivity 214.05

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Created at
-
Updated at
26th Oct 2021