Structure Database (LMSD)

OH OH O N H HO OH HO O O OH HO OH HO OH OH
Common Name
Tinctormine
Systematic Name
Synonyms
LM ID
LMPK12120407
Formula
C27H31NO14
Exact Mass
Calculate m/z
593.174459
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
SWPZRXBZBMWKJC-OPEGSKGCSA-N
InChi (Click to copy)
InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-31,34-41H,8-9H2/b6-3?,19-18-/t13?,16-,20?,21-,22?,23+,24-,26-,27?/m1/s1
SMILES (Click to copy)
C1(/C(=C2\C(O)C(O)C(CO)N\2)/O)C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(O)C(O)=C(C(C=CC2C=CC(O)=CC=2)=O)C(=O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CQUCCN001
PubChem CID
42607657

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 525.62
Topological Polar Surface Area 280.00
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 15
logP -0.53
Molar Refractivity 144.88

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Created at
-
Updated at
5th Oct 2021