Structure Database (LMSD)

Common Name
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol
Systematic Name
Synonyms
LM ID
LMPK12030009
Formula
C45H38O17
Exact Mass
Calculate m/z
850.210905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
NXSVKTOYEPMJFS-FDCCCNSCSA-N
InChi (Click to copy)
InChI=1S/C45H38O17/c46-19-3-5-21-31(13-19)60-43(17-2-8-25(49)27(51)10-17)40(58)33(21)35-37(55)23-15-30(54)42(16-1-7-24(48)26(50)9-16)62-45(23)36(39(35)57)34-22-6-4-20(47)14-32(22)61-44(41(34)59)18-11-28(52)38(56)29(53)12-18/h1-14,30,33-34,40-44,46-59H,15H2/t30-,33+,34+,40+,41+,42+,43+,44+/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](O)[C@@H](C3=C(O)C([C@H]4C5C=CC(O)=CC=5O[C@H](C5C=CC(O)=C(O)C=5)[C@@H]4O)=C(O)C4C[C@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C=C1

Other Databases

KEGG ID
C10225
PubChem CID
42607506

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 9
Aromatic Rings 6
Rotatable Bonds 5
Van der Waals Molecular Volume 712.33
Topological Polar Surface Area 317.12
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 17
logP 5.60
Molar Refractivity 214.02

Admin

Created at
-
Updated at
7th Apr 2022