Structure Database (LMSD)

Common Name
Sagittatoside A
Systematic Name
Synonyms
  • Icariin-A
LM ID
LMPK12112006
Formula
C33H40O15
Exact Mass
Calculate m/z
676.236726
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/
Epimedium sagittatum (#253616)
Magnoliopsida (#3398)
Flavonol glycosides from Epimedium sagittatum,
Phytochemistry, 1988

String Representations

InChiKey (Click to copy)
COHHGQPQHHUMDG-WVQJJEIESA-N
InChi (Click to copy)
InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
197154
METABOLOMICS ID
FL5FABGI0004
PubChem CID
13916054

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 593.05
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 4.47
Molar Refractivity 172.27

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Created at
-
Updated at
7th Jan 2022