Structure Database (LMSD)

Common Name
Ternatin C3
Systematic Name
Synonyms
LM ID
LMPK12010331
Status
Active
Exact Mass
Calculate m/z
1021.24613
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HRUUEDKBMVPXJT-QSGSSDSJSA-O
InChi (Click to copy)
InChI=1S/C45H48O27/c46-13-26-33(55)36(58)39(61)43(70-26)67-23-7-17(8-24(32(23)54)68-44-40(62)37(59)34(56)27(71-44)14-64-30(52)6-3-16-1-4-18(47)5-2-16)42-25(11-20-21(49)9-19(48)10-22(20)66-42)69-45-41(63)38(60)35(57)28(72-45)15-65-31(53)12-29(50)51/h1-11,26-28,33-41,43-46,55-63H,12-15H2,(H4-,47,48,49,50,51,52,54)/p+1/t26-,27-,28-,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44-,45-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 7
Aromatic Rings 4
Rotatable Bonds 18
Van der Waals Molecular Volume 855.99
Topological Polar Surface Area 446.01
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 27
logP 2.18
Molar Refractivity 240.53

Admin

Created at
-
Updated at
20th Dec 2021