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22-iso-ecdysone

PropertiesImage
MNX_IDMNXM101685 Image of MNXM101685
referencechebi:183026
formulaC27H44O6
global charge0
mol weight464.643
InChIKeyUPEZCKBFRMILAV-IOOUKINDSA-N
InChIInChI=1S/C27H44O6/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/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20-,22+,23-,25+,26+,27+/m0/s1
SMILESC[C@@H]([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)CCC(C)(C)O
MNX internals
InChI (mnx)InChI=1/C27H44O6/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/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20-,22+,23-,25+,26+,27+/m0/s1 Image of MNXM101685
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@@H:22]([OH: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)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:183026
chebi:183026
UPEZCKBFRMILAV-IOOUKINDSA-N 		22-iso-ecdysone
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

lipidmaps:LMST01010361
lipidmapsM:LMST01010361
UPEZCKBFRMILAV-IOOUKINDSA-N 		22-iso-ecdysone
(22S)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one
2beta,3beta,14alpha,22S,25-pentahydroxy-5beta-cholest-7-en-6-one
O6
ST 27:2
hmdb:HMDB0251684
UPEZCKBFRMILAV-UHFFFAOYSA-N 		Ecdysone
14-(3,6-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one
22-iso-Ecdysone
a-ECDYSTERONE
alpha-ecdysterone