Structure Database (LMSD)

Common Name
Sagittatoside C
Systematic Name
Synonyms
LM ID
LMPK12112019
Formula
Exact Mass
Calculate m/z
718.24729
Status
Curated

Classification

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)
QGVUYZAEBBWPRU-RTHLAZLQSA-N
InChi (Click to copy)
InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-26(42)32(29(49-30(19)23)17-7-9-18(45-5)10-8-17)50-35-33(31(47-16(4)37)24(40)15(3)46-35)51-34-28(44)27(43)25(41)22(13-36)48-34/h6-10,12,15,22,24-25,27-28,31,33-36,38-41,43-44H,11,13H2,1-5H3/t15-,22+,24-,25+,27-,28+,31+,33+,34-,35-/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](OC(C)=O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 633.80
Topological Polar Surface Area 248.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 5.04
Molar Refractivity 181.82

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Created at
-
Updated at
7th Jan 2022