Structure Database (LMSD)

OH OH HO OH O O HO H O HO O OH OH O OH O OH OH NH 2
Common Name
Amphotericin B
Systematic Name
Synonyms
LM ID
LMPK06000002
Formula
C47H73NO17
Exact Mass
Calculate m/z
923.487854
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Polyenes [PK06]

String Representations

InChiKey (Click to copy)
APKFDSVGJQXUKY-INPOYWNPSA-N
InChi (Click to copy)
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
SMILES (Click to copy)
[C@]12([H])C[C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H]([C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@@](C[C@H](O)[C@H]1C(=O)O)(O)O2)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](N)[C@@H]1O)C

References

Other Databases

Wikipedia
Amphotericin_B
KEGG ID
C06573
HMDB ID
HMDB0014819
CHEBI ID
2682
PubChem CID
5280965
Cayman ID
11636

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 921.25
Topological Polar Surface Area 325.82
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 17
logP 5.29
Molar Refractivity 245.18

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Created at
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Updated at
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