Structure Database (LMSD)

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

Classification

References

Taxonomy Information

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

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

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

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Created at
-
Updated at
20th Dec 2021