Structure Database (LMSD)

Common Name
Isoorientin 3'-O-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12110547
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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)
BQKINRMSXCTWJY-HUTZDFOFSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-21(39)25(43)29(47)32(48-9)53-31-27(45)23(41)18(8-35)52-33(31)51-15-4-10(2-3-11(15)36)14-5-12(37)19-16(49-14)6-13(38)20(24(19)42)30-28(46)26(44)22(40)17(7-34)50-30/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3/t9-,17+,18+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FACDS0014
PubChem CID
44257984

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 345.56
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.60
Molar Refractivity 179.51

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Created at
-
Updated at
26th Oct 2021