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pretenellin B
MNXM148471 is deprecated and replaced by MNXM1100464
| Properties | Image |
|---|
| MNX_ID | MNXM1100464 |
 |
| reference | metacycM:CPD-17123 |
| formula | C21H23NO4 |
| global charge | 0 |
| mol weight | 353.418 |
| InChIKey | RUYOCRHCIKMVOH-QDPFKYGGSA-N |
| InChI | InChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+ |
| SMILES | CCC(C)/C=C(C)/C=C/C(=O)C1=C(O)C(C2=CC=C(O)C=C2)=CNC1=O |
MNX internals
| InChI (mnx) | InChI=1/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+/t13? |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH:13]([CH3:2])/[CH:11]=[C:14]([CH3:3])/[CH:5]=[CH:10]/[C:18]([C:19]1=[C:20]([OH:25])[C:17]([C:15]2=[CH:7][CH:9]=[C:16]([OH:23])[CH:8]=[CH:6]2)=[CH:12][N:22]=[C:21]1[OH:26])=[O:24] |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 4 |
| in models (compartimentalized) |
0 |
|
Similar chemical compounds in external resources
| Identifier | Description |
|---|
metacyc.compound:CPD-17123
metacycM:CPD-17123
RUYOCRHCIKMVOH-QDPFKYGGSA-N
| pretenellin B
3-[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-2(1H)-pyridinone
|
seed.compound:cpd32009
seedM:cpd32009
RUYOCRHCIKMVOH-QDPFKYGGSA-N
| 3-[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-2(1H)-pyridinone
pretenellin B
|
seedM:M_cpd32009
| secondary/obsolete/fantasy identifier
|