RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0137342 | |
---|---|---|
RefMet name | 11-Deoxocucurbitacin I | |
Systematic name | (8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one | |
Synonyms | PubChem Synonyms | |
Exact mass | 500.313790 (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 | C30H44O6 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 70202 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/ h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21?,23+,27+,28-,29+,30+/m1/s1 | |
InChIKey | PTCAIPUXGKZZBJ-ZNWKNZNUSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CC(C)(/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2(C)C3CC=C4[C@@H](C=C(C(=O)C4(C)C)O)[C@]3(C)CC[C@]12C)O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Prenol Lipids | |
Main Class | Isoprenoids | |
Sub Class | C30 isoprenoids | |
Distribution of 11-Deoxocucurbitacin I in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting 11-Deoxocucurbitacin I | |
External Links | ||
Pubchem CID | 118701507 | |
ChEBI ID | 712 | |
KEGG ID | C08807 | |
EPA CompTox | DTXCID501321361 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |