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3-dehydroecdysone

PropertiesImage
MNX_IDMNXM2610 Image of MNXM2610
referencechebi:17058
formulaC27H42O6
global charge0
mol weight462.627
InChIKeyGDSSFVCRVUQMRG-OSCDMYCUSA-N
InChIInChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1
SMILESC[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1 Image of MNXM2610
SMILES (mnx)[CH3:1][C@@H:15]([C@H:16]1[CH2:7][CH2:11][C@@:27]2([OH:33])[C:18]3=[CH:12][C:21](=[O:29])[C@@H:19]4[CH2:13][C:22](=[O:30])[C@@H:23]([OH:31])[CH2:14][C@:25]4([CH3:4])[C@H:17]3[CH2:6][CH2:10][C@:26]12[CH3:5])[C@@H:20]([CH2:8][CH2:9][C:24]([CH3:2])([CH3:3])[OH:32])[OH:28]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:17058
chebi:17058
GDSSFVCRVUQMRG-OSCDMYCUSA-N 		3-dehydroecdysone
(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione
(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione
3-Dehydroecdysone

sabiork.compound:6246
sabiorkM:6246
GDSSFVCRVUQMRG-OSCDMYCUSA-N 		3-Dehydroecdysone

CHEBI:182760
chebi:182760
GDSSFVCRVUQMRG-IIRLTRAJSA-N 		3-Dehydroecdysone group
(2S,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione

kegg.compound:C02513
keggC:C02513
GDSSFVCRVUQMRG-IIRLTRAJSA-N 		3-Dehydroecdysone
(2beta,5beta,22R)-2,14,22,25-Tetrahydroxycholest-7-ene-3,6-dione

seed.compound:cpd01652
seedM:cpd01652
GDSSFVCRVUQMRG-OSCDMYCUSA-N 		3-Dehydroecdysone
3-dehydroecdysone

metacyc.compound:CPD-331
metacycM:CPD-331
GDSSFVCRVUQMRG-OSCDMYCUSA-N 		3-dehydroecdysone

lipidmaps:LMST01010172
lipidmapsM:LMST01010172
GDSSFVCRVUQMRG-OSCDMYCUSA-N 		3-dehydroecdysone
(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione
(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione
3-Dehydroecdysone
3-dehydroecdysone
O6
ST 27:3

chebi:11780
chebi:1486
chebi:19996
keggC:M_C02513
seedM:M_cpd01652 		secondary/obsolete/fantasy identifier