Structure database (LMSD)

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LM IDLMPR0103410001
Common NameThapsigargin (W)
Systematic Name-
Synonyms-
Exact Mass
650.3302 (neutral)    Calculate m/z:
FormulaC34H50O12
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Guaiane sesquiterpenoids [PR010341]
PubChem CID446378
KEGG IDC09561
InChIKeyIXFPJGBNCFXKPI-FSIHEZPISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
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SMILES
O(C(=O)CCC)[C@H]1C[C@](C)(OC(=O)C)[C@]2([C@H](OC(CCCCCCC)=O)[C@@H](OC(=O)/C(=C\C)/C)C(C)=C2[C@@]2(OC([C@]([C@@]12O)(O)C)=O)[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings3Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
646.68Topological Polar
Surface Area
174.03Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
12
 logP5.93Molar
Refractivity
167.37