Structure Database (LMSD)

Common Name
Spiramycin II
Systematic Name
Synonyms
LM ID
LMPK05000002
Formula
C45H76N2O15
Exact Mass
Calculate m/z
884.524573
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Ansamycins and related polyketides [PK05]

String Representations

InChiKey (Click to copy)
ZPCCSZFPOXBNDL-RSMXASMKSA-N
InChi (Click to copy)
InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27+,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
SMILES (Click to copy)
[C@H]1([C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]3CC[C@H](N(C)C)[C@H](C)O3)C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@@](O)(C)C1)O

Other Databases

KEGG ID
C12891
CHEBI ID
31168
PubChem CID
5282173

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 4
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 878.27
Topological Polar Surface Area 209.73
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 17
logP 7.76
Molar Refractivity 235.14

Admin

Created at
-
Updated at
-