Structure Database (LMSD)

Common Name
Theasinensin A
Systematic Name
Synonyms
LM ID
LMPK12030006
Formula
C44H34O22
Exact Mass
Calculate m/z
914.15418
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Proanthocyanidins [PK1203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Camellia sinensis (#4442)
Magnoliopsida (#3398)
Green tea polyphenols: novel and potent inhibitors of squalene epoxidase.,
Biochem Biophys Res Commun, 2000
Pubmed ID: 10679280

String Representations

InChiKey (Click to copy)
YUULFXAQUWEYNP-GXAWFILRSA-N
InChi (Click to copy)
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
SMILES (Click to copy)
C12C=C(O)C=C(O)C=1C[C@@H](OC(=O)C1C=C(O)C(O)=C(O)C=1)[C@@H](C1C(C3C(O)=C(O)C(O)=CC=3[C@@H]3[C@H](OC(=O)C4C=C(O)C(O)=C(O)C=4)CC4C(O)=CC(O)=CC=4O3)=C(O)C(O)=C(O)C=1)O2

Other Databases

KEGG ID
C09972
CHEBI ID
9518
PubChem CID
442543

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 8
Aromatic Rings 6
Rotatable Bonds 9
Van der Waals Molecular Volume 746.06
Topological Polar Surface Area 398.88
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 22
logP 5.02
Molar Refractivity 217.86

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Created at
-
Updated at
7th Apr 2022