Structure Database (LMSD)

Common Name
Nystatin A1
Systematic Name
Synonyms
LM ID
LMPK06000004
Formula
C47H75NO17
Exact Mass
Calculate m/z
925.503504
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View ion mobility data

Classification

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

String Representations

InChiKey (Click to copy)
VQOXZBDYSJBXMA-NQTDYLQESA-N
InChi (Click to copy)
InChI=1S/C47H75NO17/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)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,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[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)O)O)O)O)O)(O)O2)O)C(=O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)N)O

Other Databases

KEGG ID
C12155
CHEBI ID
473992
PubChem CID
11286230

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 923.89
Topological Polar Surface Area 325.82
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 17
logP 5.52
Molar Refractivity 245.28

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Created at
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Updated at
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