Structure Database (LMSD)

Common Name
Naringin 6''-malonate
Systematic Name
(2S)-7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-6-O-(1,3-dioxo-3-hydroxypropyl)-β-D-glucopyranosyl]oxy ]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140255
Formula
C30H34O17
Exact Mass
Calculate m/z
666.179605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YCOQCRMFNLZUCL-QEFUMZBWSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)/t11-,17-,19+,23-,24+,25-,26-,27+,28+,29-,30+/m0/s1
SMILES (Click to copy)
C1C(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](COC(CC(O)=O)=O)O2)=CC2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FAAGS0021
PubChem CID
42607918

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 569.63
Topological Polar Surface Area 274.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.01
Molar Refractivity 155.88

Admin

Created at
-
Updated at
13th Apr 2022