Structure Database (LMSD)

Common Name
Calactin
Systematic Name
Synonyms
  • Pecilocerin B
LM ID
LMST01120034
Status
Active
Exact Mass
Calculate m/z
532.267235
Formula
C29H40O9
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
OWPWFVVPBYFKBG-SXDHXEJRSA-N
InChi (Click to copy)
InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
SMILES (Click to copy)
C1[C@@]2([H])O[C@@]3(O)[C@H](O)C[C@@H](C)O[C@@]3([H])O[C@]2([H])C[C@]2([H])CC[C@@]3([H])[C@]4(CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@]3([H])[C@@]12C=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pergularia tomentosa (#264979)
Magnoliopsida (#3398)
Cardenolide glycosides from Pergularia tomentosa and their proapoptotic activity in Kaposi's sarcoma cells.,
J Nat Prod, 2006
Pubmed ID: 16989527

Other Databases

KEGG ID
C08854
CHEBI ID
3299
PubChem CID
441849

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 7
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 494.93
Topological Polar Surface Area 140.03
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 4.29
Molar Refractivity 135.22

Admin

Created at
16th Dec 2021
Updated at
16th Dec 2021