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secalciferol

MNXM6005 is deprecated and here replaced by MNXM1101169
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1101169 Image of MNXM1101169
referencechebi:28818
formulaC27H44O3
global charge0
mol weight416.646
InChIKeyFCKJYANJHNLEEP-XRWYNYHCSA-N
InChIInChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1 Image of MNXM1101169
SMILES (mnx)[CH2:1]=[C:18]1[CH2:8][CH2:12][C@H:22]([OH:28])[CH2:17]/[C:21]1=[CH:11]/[CH:10]=[C:20]1\[CH2:7][CH2:6][CH2:16][C@:27]2([CH3:5])[C@@H:23]([C@H:19]([CH3:2])[CH2:9][CH2:15][C@H:25]([C:26]([CH3:3])([CH3:4])[OH:30])[OH:29])[CH2:13][CH2:14][C@@H:24]12
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:28818
chebi:28818
FCKJYANJHNLEEP-XRWYNYHCSA-N 		secalciferol
(24R)-24,25-dihydroxycalciol
(24R)-24,25-dihydroxycholecalciferol
(24R)-24,25-dihydroxyvitamin D3
(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,24,25-triol
24(R),25-Dihydroxyvitamin D3
24R,25(OH)2D3
24R,25-dihydroxycholecalciferol
24R,25-dihydroxyvitamin D3
Secalciferol

vmhM:2425dhvitd3
vmhmetabolite:2425dhvitd3
FCKJYANJHNLEEP-XRWYNYHCSA-N 		(24R)-24,25-dihydroxycalciol
(3R)-6-[(4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

lipidmaps:LMST03020273
lipidmapsM:LMST03020273
FCKJYANJHNLEEP-XRWYNYHCSA-N 		(24R)-24,25-dihydroxyvitamin D3
(24R)-24,25-dihydroxycholecalciferol
(5Z,7E)-(3S,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol

bigg.metabolite:2425dhvitd3
biggM:2425dhvitd3
FCKJYANJHNLEEP-XRWYNYHCSA-N 		24R,25-Dihydroxyvitamin D3
hmdb:HMDB0006226
FCKJYANJHNLEEP-XRWYNYHCSA-N 		24R,25-Dihydroxyvitamin D3
(24R)-24,25-Dihydroxycholecalciferol
(24R)-24,25-Dihydroxyvitamin D3
(24R)-Hydroxycalcidiol
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
(3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol
(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol
24(R),25(OH)2D3
24(R),25-Dihydroxycholecalciferol
24(R),25-Dihydroxyvitamin D3
24,25 Dihydroxycholecalciferol
24,25 Dihydroxyvitamin D 3
24,25 Dihydroxyvitamin D3
24,25-Dihydroxycholecalciferol
24,25-Dihydroxyvitamin D
24,25-Dihydroxyvitamin D 3
24,25-Dihydroxyvitamin D 3, (3beta,5Z,7E,24R)-isomer
24,25-Dihydroxyvitamin D3
24-Hydroxycalcidiol
24R,25 Dihydroxycholecalciferol
24R,25(OH)2D3
24R,25-Dihydroxycholecalciferol
Dihydroxyvitamin D3, 24,25
Osteo D
Secalciferol
secalciferol

SLM:000000476
slm:000000476
FCKJYANJHNLEEP-XRWYNYHCSA-N 		Secalciferol

kegg.drug:D00628
keggD:D00628
FCKJYANJHNLEEP-XRWYNYHCSA-N 		Secalciferol (JAN/USAN/INN)
Osteo D (TN)

kegg.compound:C07712
keggC:C07712
FCKJYANJHNLEEP-XRWYNYHCSA-N 		Secalciferol
(24R),25-Dihydroxyvitamin D3
(3S,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol
24(R),25-Dihydroxyvitamin D3

sabiork.compound:9816
sabiorkM:9816
FCKJYANJHNLEEP-XRWYNYHCSA-N 		Secalciferol
24(R),25-Dihydroxyvitamin D3

hmdb:HMDB06226
chebi:19806
chebi:47128
chebi:9072
biggM:M_2425dhvitd3
keggC:M_C07712
keggD:M_D00628
vmhM:M_2425dhvitd3 		secondary/obsolete/fantasy identifier