Structure Database (LMSD)

O HO OH HO O OH HO HO O HO OH O O O HO
Common Name
Nirurin
Systematic Name
Synonyms
LM ID
LMPK12140614
Formula
C32H40O15
Exact Mass
Calculate m/z
664.236725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
POYMCXRWXZAMNO-PYKNXDPZSA-N
InChi (Click to copy)
InChI=1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3/t13-,18?,19+,21-,23+,24+,25-,27+,28+,31+,32-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=C1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FEAGI0001
PubChem CID
102405297

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 589.29
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.20
Molar Refractivity 164.56

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Created at
-
Updated at
14th Oct 2021