RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0135354 | |
---|---|---|
RefMet name | Thapsigargin | |
Systematic name | [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate | |
Synonyms | PubChem Synonyms | |
Exact mass | 650.330230 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C34H50O12 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 28327 (Download molfile/View MW Metabolite Database details) | |
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 | |
InChIKey | IXFPJGBNCFXKPI-FSIHEZPISA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)/C(=C\C)/C)[C@H]1[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@@](C)(C(=O)O1)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Prenol Lipids | |
Main Class | Isoprenoids | |
Sub Class | C15 isoprenoids | |
Distribution of Thapsigargin in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Thapsigargin | |
External Links | ||
Pubchem CID | 446378 | |
LIPID MAPS | LMPR0103410001 | |
ChEBI ID | 9516 | |
KEGG ID | C09561 | |
HMDB ID | HMDB0258957 | |
EPA CompTox | DTXCID20810264 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |