Structure Database (LMSD)

Common Name
Ansamitocin P3
Systematic Name
Synonyms
LM ID
LMPK04000039
Status
Active
Exact Mass
Calculate m/z
634.265711
Formula
C32H43ClN2O9
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
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

String Representations

InChiKey (Click to copy)
OPQNCARIZFLNLF-JBHFWYGFSA-N
InChi (Click to copy)
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1
SMILES (Click to copy)
[C@@]12(C)O[C@H]1[C@H](C)[C@@]1([H])OC(N[C@@](O)([C@H](OC)C=CC=C(C)CC3=CC(OC)=C(Cl)C(=C3)N(C)C(=O)C[C@@H]2OC(=O)C(C)C)C1)=O

References

Other Databases

KEGG ID
C12045
CHEBI ID
29515
PubChem CID
5282049

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 597.02
Topological Polar Surface Area 138.23
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 6.04
Molar Refractivity 166.63

Admin

Created at
-
Updated at
-