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Stigmast-4,22-diene-3,6-dione

PropertiesImage
MNX_IDMNXM114944 Image of MNXM114944
referencehmdb:HMDB0302860
formulaC29H44O2
global charge0
mol weight424.669
InChIKeyXWHBTBBUPBKDBB-JSVHFKQASA-N
InChIInChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1
SMILESCC[C@H](/C=C/[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
MNX internals
InChI (mnx)InChI=1/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 Image of MNXM114944
SMILES (mnx)[CH3:1][CH2:7][C@H:20](/[CH:9]=[CH:8]/[C@@H:19]([CH3:4])[CH:23]1[CH2:10][CH2:11][CH:24]2[CH:22]3[CH2:17][C:27](=[O:31])[C:26]4=[CH:16][C:21](=[O:30])[CH2:12][CH2:14][C@:29]4([CH3:6])[CH:25]3[CH2:13][CH2:15][C@:28]12[CH3:5])[CH:18]([CH3:2])[CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0302860
XWHBTBBUPBKDBB-JSVHFKQASA-N 		Stigmast-4,22-diene-3,6-dione
(2R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione
hmdb:HMDB0038656
XWHBTBBUPBKDBB-CMDGGOBGSA-N 		(22E,24R)-Stigmasta-4,22-diene-3,6-dione
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

CHEBI:169484
chebi:169484
XWHBTBBUPBKDBB-CMDGGOBGSA-N 		(22E,24R)-Stigmasta-4,22-diene-3,6-dione
17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

hmdb:HMDB38656 		secondary/obsolete/fantasy identifier