Structure Database (LMSD)

Common Name
Kandelin A-1
Systematic Name
Synonyms
  • Cinchonain-1a-(4beta->8)-catechin
LM ID
LMPK12030013
Formula
C39H32O15
Exact Mass
Calculate m/z
740.174125
Status
Curated
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)
NWZBNZUABGSPSN-ZBBQFUFDSA-N
InChi (Click to copy)
InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1
SMILES (Click to copy)
C12OC(=O)C[C@H](C3C=C(O)C(O)=CC=3)C=1C1O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O)[C@@H](C3=C(O)C=C(O)C4C[C@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=1C(O)=C2

Other Databases

KEGG ID
C10233
CHEBI ID
6110
PubChem CID
442686

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 8
Aromatic Rings 5
Rotatable Bonds 4
Van der Waals Molecular Volume 619.49
Topological Polar Surface Area 273.50
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 15
logP 4.71
Molar Refractivity 184.61

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Created at
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Updated at
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