Structure database (LMSD)

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LM IDLMPK06000003
Common NameSirolimus (W)
Systematic Name-
Synonyms-
Exact Mass
913.5551 (neutral)    Calculate m/z:
FormulaC51H79NO13
CategoryPolyketides [PK]
Main ClassPolyenes [PK06]
Sub Class-
PubChem CID5460439
KEGG IDC07909
HMDB IDHMDB0015015
CHEBI ID9168
InChIKeyQFJCIRLUMZQUOT-KLHQEZAJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-
38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)
62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32
-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+
,35-25+/t30-,32-,33+,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
SMILES-
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
942.93Topological Polar
Surface Area
199.57Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
14
 logP9.04Molar
Refractivity
250.24