Structure Database (LMSD)

N H OH O O Cl O H O O O N O O
Common Name
Ansamitocin P3
Systematic Name
Synonyms
LM ID
LMPK04000039
Formula
C32H43N2O9Cl
Exact Mass
Calculate m/z
634.265711
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nocardia sp. (#1821)
Actinomycetia (#1760)
Effects of new antimitotic antibiotics, ansamitocins, on the growth of murine tumors in vivo and on the assembly of microtubules in vitro.,
Cancer Res, 1980
Pubmed ID: 6245801

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 11
logP 6.04
Molar Refractivity 166.63

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Created at
-
Updated at
12th Dec 2023