Structure Database (LMSD)

Common Name
8-Hydroxyapigenin 8-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12111352
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
FHPGRJSWCJSVEN-OWNIHXIWSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-15-18(34)20(36)22(38)26(40-15)43-25-21(37)19(35)16(8-29)41-27(25)42-23-13(33)5-11(31)17-12(32)6-14(39-24(17)23)9-1-3-10(30)4-2-9/h1-6,15-16,18-22,25-31,33-38H,7-8H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FFAGS0014
PubChem CID
57387656

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.91
Molar Refractivity 146.15

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Created at
-
Updated at
10th Dec 2021