Structure Database (LMSD)

Common Name
Ternatin C5
Systematic Name
Synonyms
LM ID
LMPK12010333
Formula
C36H43O25
Exact Mass
Calculate m/z
875.20935
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)
WTWWJFYJOBVFTF-KTEHMMPASA-O
InChi (Click to copy)
InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/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](CO)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

KEGG ID
C16303
CHEBI ID
55335
METABOLOMICS ID
FL7AAGGL0057
PubChem CID
10843319

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 6
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 719.17
Topological Polar Surface Area 419.71
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 25
logP 0.21
Molar Refractivity 199.51

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Created at
-
Updated at
20th Dec 2021