Structure Database (LMSD)

Common Name
Limocitrin 3-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12113190
Formula
Exact Mass
Calculate m/z
670.17452
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XVMFKSYZWYZRFY-FKFRMDLYSA-N
InChi (Click to copy)
InChI=1S/C29H34O18/c1-41-13-5-9(3-4-10(13)32)23-26(19(37)16-11(33)6-12(34)24(42-2)25(16)45-23)46-29-27(21(39)18(36)15(8-31)44-29)47-28-22(40)20(38)17(35)14(7-30)43-28/h3-6,14-15,17-18,20-22,27-36,38-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22-,27-,28+,29+/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=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](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 552.86
Topological Polar Surface Area 292.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.93
Molar Refractivity 159.25

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Created at
-
Updated at
10th Dec 2021