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16-Dehydroepicalcitriol

PropertiesImage
MNX_IDMNXM33514 Image of MNXM33514
referencechebi:156159
formulaC27H42O3
global charge0
mol weight414.63
InChIKeyNATTYVAFGUNUKP-FUXKBGLRSA-N
InChIInChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,6-9,13-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,24-,25-,27+/m0/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)CCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,6-9,13-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,24-,25-,27+/m0/s1 Image of MNXM33514
SMILES (mnx)[CH3:1][C@@H:18]([CH2:8][CH2:6][CH2:14][C:26]([CH3:3])([CH3:4])[OH:30])[C:23]1=[CH:12][CH2:13][C@H:24]2/[C:20](=[CH:10]/[CH:11]=[C:21]3/[CH2:16][C@@H:22]([OH:28])[CH2:17][C@H:25]([OH:29])[C:19]3=[CH2:2])[CH2:9][CH2:7][CH2:15][C@:27]12[CH3:5]
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:156159
chebi:156159
NATTYVAFGUNUKP-FUXKBGLRSA-N 		16-Dehydroepicalcitriol
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

lipidmaps:LMST03020639
lipidmapsM:LMST03020639
NATTYVAFGUNUKP-FUXKBGLRSA-N 		16-Dehydroepicalcitriol
(5Z,7E,16Z)-(1S,3R)-9,10-seco-5,7,10(19),16-cholestatetraene-1,3,25-triol