Structure Database (LMSD)

O O OH O OH N S O H H
Common Name
Epothilone A
Systematic Name
Synonyms
LM ID
LMPK04000040
Formula
C26H39NO6S
Exact Mass
Calculate m/z
493.249811
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)
HESCAJZNRMSMJG-KKQRBIROSA-N
InChi (Click to copy)
InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
SMILES (Click to copy)
C1(N=C(SC=1)C)/C=C(/[C@H]1OC(=O)C[C@@H](C(C([C@@H]([C@H]([C@@H](C)CCC[C@@]2([H])O[C@@]2([H])C1)O)C)=O)(C)C)O)\C

References

Other Databases

KEGG ID
C12153
CHEBI ID
31549
PubChem CID
448799
Cayman ID
16482
PDB ID
EP

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 479.43
Topological Polar Surface Area 111.32
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.52
Molar Refractivity 133.82

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Created at
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Updated at
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