Structure Database (LMSD)

Common Name
Limocitrin 7-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12113211
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
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)
QHGXSAZITOZQRI-ZNSWVMJOSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-9-17(33)20(36)23(39)28(42-9)46-27-21(37)18(34)15(8-30)44-29(27)43-14-7-12(32)16-19(35)22(38)24(45-26(16)25(14)41-3)10-4-5-11(31)13(6-10)40-2/h4-7,9,15,17-18,20-21,23,27-34,36-39H,8H2,1-3H3/t9-,15+,17-,18+,20+,21-,23+,27+,28-,29+/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)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0018
PubChem CID
102402394

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 271.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.67
Molar Refractivity 157.35

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Created at
-
Updated at
26th Oct 2021