Structure Database (LMSD)

Common Name
Jaceidin 7-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12112932
Formula
C30H36O17
Exact Mass
Calculate m/z
668.195255
Status
Curated
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)
HZEWHESQZMJCAC-YEWIPZRVSA-N
InChi (Click to copy)
InChI=1S/C30H36O17/c1-10-18(33)22(37)24(39)29(43-10)47-28-23(38)19(34)16(9-31)46-30(28)45-15-8-14-17(20(35)26(15)41-3)21(36)27(42-4)25(44-14)11-5-6-12(32)13(7-11)40-2/h5-8,10,16,18-19,22-24,28-35,37-39H,9H2,1-4H3/t10-,16+,18-,19+,22+,23-,24+,28+,29-,30+/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)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0028
PubChem CID
102273900

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 561.37
Topological Polar Surface Area 260.80
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.98
Molar Refractivity 162.24

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Created at
-
Updated at
26th Oct 2021