Structure Database (LMSD)

Common Name
Proansamycin X
Systematic Name
Synonyms
LM ID
LMPK05000006
Status
Active
Exact Mass
Calculate m/z
641.319999
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MHOUUNHTVCQAIF-UWYJGORHSA-N
InChi (Click to copy)
InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/b10-9+,15-11-,17-12-/t14-,16?,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1
SMILES (Click to copy)
C12C(=O)C=C3NC(=O)C(C)=CC=C[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)C=C(C(=O)C1=C(O)C(C(O)C=2C3=O)C)C)O

References

Other Databases

KEGG ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 645.68
Topological Polar Surface Area 201.69
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 3.35
Molar Refractivity 172.16

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Created at
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Updated at
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