Structure Database (LMSD)

Common Name
Nystatin A3
Systematic Name
Synonyms
LM ID
LMPK06000005
Formula
C53H85NO20
Exact Mass
Calculate m/z
1055.566499
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
IKYMLQOHQLVORI-PLAPNZKPSA-N
InChi (Click to copy)
InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
SMILES (Click to copy)
O1[C@H](C)[C@H]([C@H](N)[C@@H]([C@@H]1O[C@H]1C=CC=CC=CC=CCCC=CC=C[C@@H]([C@@H](OC2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@@]2(C[C@H](O)[C@@H](C(=O)O)[C@]([H])(C1)O2)O)C)O)O

Other Databases

KEGG ID
C12156
CHEBI ID
31927
PubChem CID
11953998

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 1041.70
Topological Polar Surface Area 366.58
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 6.54
Molar Refractivity 277.16

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Created at
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Updated at
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