Structure Database (LMSD)

Common Name
Ternatin C4
Systematic Name
Synonyms
LM ID
LMPK12010332
Formula
C51H59O32
Exact Mass
Calculate m/z
1183.298955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LLDMWHWRSUPHJJ-JVGMYVFSSA-O
InChi (Click to copy)
InChI=1S/C51H58O32/c52-13-27-35(61)39(65)43(69)48(80-27)75-20-4-1-17(2-5-20)3-6-32(58)73-15-29-37(63)41(67)45(71)50(82-29)78-25-8-18(7-24(34(25)60)77-49-44(70)40(66)36(62)28(14-53)81-49)47-26(11-21-22(55)9-19(54)10-23(21)76-47)79-51-46(72)42(68)38(64)30(83-51)16-74-33(59)12-31(56)57/h1-11,27-30,35-46,48-53,61-72H,12-16H2,(H3-,54,55,56,57,60)/p+1/b6-3+/t27-,28-,29-,30-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50-,51-/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[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=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
FL7AAGGL0056
PubChem CID
44256937

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 8
Aromatic Rings 4
Rotatable Bonds 21
Van der Waals Molecular Volume 991.38
Topological Polar Surface Area 527.23
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 32
logP 1.37
Molar Refractivity 276.31

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Created at
-
Updated at
20th Dec 2021