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Pregnane-3,3-diol
MNXM740225 is deprecated and here replaced by MNXM1364378
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1364378 |
 |
| reference | chebi:177534 |
| formula | C21H36O2 |
| global charge | 0 |
| mol weight | 320.517 |
| InChIKey | JBSVQUOGNMYMSF-CIQUAOMQSA-N |
| InChI | InChI=1S/C21H36O2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18,22-23H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1 |
| SMILES | CC[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C21H36O2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18,22-23H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][C@H:14]1[CH2:6][CH2:8][C@H:17]2[C@@H:16]3[CH2:7][CH2:5][CH:15]4[CH2:13][C:21]([OH:22])([OH:23])[CH2:12][CH2:11][C@:20]4([CH3:3])[C@H:18]3[CH2:9][CH2:10][C@:19]12[CH3:2] |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 0 |
| in models (compartimentalized) |
0 |
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Similar chemical compounds in external resources
| Identifier | Description |
|---|
CHEBI:177534
chebi:177534
JBSVQUOGNMYMSF-CIQUAOMQSA-N
| Pregnane-3,3-diol
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
|