Structure Database (LMSD)

Systematic Name
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-O-neohesperidoside
Synonyms
LM ID
LMPK12050358
Formula
C31H38O15
Exact Mass
Calculate m/z
650.221075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HBIBVIWVUMZFQY-ZUEUIZSRSA-N
InChi (Click to copy)
InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3/t13-,20+,22-,24+,25+,26-,27+,29+,30-,31+/m0/s1
SMILES (Click to copy)
C1(OC)C=C(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)C2C(=O)C(C3C=C(OC)C(OC)=CC=3)=COC=2C=1C

Other Databases

METABOLOMICS ID
FLIACFGM0001
PubChem CID
102470120

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 561.09
Topological Polar Surface Area 220.34
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 3.87
Molar Refractivity 163.65

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Created at
-
Updated at
19th Oct 2021