Structure Database (LMSD)

Common Name
Isoscutellarein 7-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12111342
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
FFYJBONLMQRNGY-CDUOPOOBSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-18(32)21(35)23(37)26(38-9)42-25-22(36)19(33)16(8-28)41-27(25)40-15-7-13(31)17-12(30)6-14(39-24(17)20(15)34)10-2-4-11(29)5-3-10/h2-7,9,16,18-19,21-23,25-29,31-37H,8H2,1H3/t9-,16+,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1
SMILES (Click to copy)
O(C1=C(O)C2OC(C3=CC=C(O)C=C3)=CC(=O)C=2C(O)=C1)[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FFAGS0003
PubChem CID
101429672

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.66
Molar Refractivity 144.25

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Created at
-
Updated at
26th Oct 2021