MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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calcitriol

MNXM726202 is deprecated and here replaced by MNXM1370932
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1370932
reference	chebi:17823
formula	C₂₇H₄₄O₃
global charge	0
mol weight	416.646
InChIKey	GMRQFYUYWCNGIN-NKMMMXOESA-N
InChI	InChI=1S/C27H44O3/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/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
SMILES	C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([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/C27H44O3/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/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
SMILES (mnx)	[CH3:1][C@H:18]([CH2:8][CH2:6][CH2:14][C:26]([CH3:3])([CH3:4])[OH:30])[C@H:23]1[CH2:12][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)	22
in models (compartimentalized)	13

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-209800 reactomeM:R-ALL-209800 reactome:R-ALL-215607 reactomeM:R-ALL-215607 reactome:R-ALL-8963912 reactomeM:R-ALL-8963912 CHEBI:17823 chebi:17823 GMRQFYUYWCNGIN-NKMMMXOESA-N	calcitriol (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol (5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol 1,25-DHCC 1-alpha-25-Dihydroxyvitamin D3 1alpha,25(OH)2D3 1alpha,25-dihydroxycholecalciferol 1alpha,25-dihydroxyvitamin D3 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL Calcijex Calcitriol Decostriol Rocaltrol calcitriolum
sabiork.compound:21114 sabiorkM:21114 GMRQFYUYWCNGIN-NKMMMXOESA-N	1-alpha, 25-Dihydroxyvitamin D3
bigg.metabolite:1a25dhvitd3 biggM:1a25dhvitd3 GMRQFYUYWCNGIN-NKMMMXOESA-N	1-alpha,25-Dihydroxyvitamin D3
lipidmaps:LMST03020258 lipidmapsM:LMST03020258 GMRQFYUYWCNGIN-NKMMMXOESA-N	1alpha,25-dihydroxyvitamin D3 (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol 1alpha,25-dihydroxycholecalciferol calcitriol
bigg.metabolite:cat biggM:cat SLM:000000475 slm:000000475 GMRQFYUYWCNGIN-NKMMMXOESA-N GMRQFYUYWCNGIN-ZVUFCXRFSA-N	Calcitriol
kegg.drug:D00129 keggD:D00129 GMRQFYUYWCNGIN-NKMMMXOESA-N	Calcitriol (JAN/USP/INN) Rocaltrol (TN)
hmdb:HMDB0001903 GMRQFYUYWCNGIN-NKMMMXOESA-N	Calcitriol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (1S,3R,5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene-1,3,25-triol (1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol (1a,3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol (1alpha,3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol (5Z,7E)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol 1 alpha, 25 Dihydroxy 20 epi vitamin D3 1 alpha, 25-Dihydroxy-20-epi-vitamin D3 1 alpha,25 Dihydroxycholecalciferol 1 alpha,25 Dihydroxyvitamin D3 1 alpha,25-Dihydroxycholecalciferol 1 alpha,25-Dihydroxyvitamin D3 1,25 Dihydroxy 20 epi vitamin D3 1,25 Dihydroxycholecalciferol 1,25 Dihydroxyvitamin D3 1,25(OH)2-20EPi-D3 1,25-DHCC 1,25-Dihydroxy-20-epi-vitamin D3 1,25-Dihydroxycholecalciferol 1,25-Dihydroxyvitamin D 1,25-Dihydroxyvitamin D3 1-a-25-Dihydroxyvitamin D3 1-alpha,25-Dihydroxyvitamin D3 1-alpha-25-Dihydroxyvitamin D3 1-alpha-25-dihydroxyvitamin D3 1a,25(OH)2D3 1a,25-(OH)2D3 1a,25-Dihydroxycholecalciferol 1a,25-Dihydroxyvitamin D3 1a,25-Dihydroxyvitamin D3 / 1a,25-dihydroxycholecalciferol / calcitriol 1alpha,25(OH)2D3 1alpha,25-Dihydroxycholecalciferol 1alpha,25-Dihydroxyvitamin D3 1alpha,25-dihydroxycholecalciferol 1alpha,25-dihydroxyvitamin D3 1alpha,25-dihydroxyvitamin D3 / 1alpha,25-dihydroxycholecalciferol / calcitriol 20 Epi 1alpha,25 dihydroxycholecaliferol 20-Epi-1alpha,25-dihydroxycholecaliferol 25-Dihydroxycholecalciferol 5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol Abbott brand OF calcitriol Alphapharm brand OF calcitriol Bocatriol Calcijex Calcitriol abbott brand Calcitriol alphapharm brand Calcitriol cryopharma brand Calcitriol galderma brand Calcitriol gry brand Calcitriol jenapharm brand Calcitriol kyramed Calcitriol kyramed brand Calcitriol leo brand Calcitriol medice brand Calcitriol nefro Calcitriol renacare brand Calcitriol roche brand Calcitriol-nefro CalcitriolNefro Calcitriolum Cryopharma brand OF calcitriol D3, 1 alpha,25-Dihydroxyvitamin D3, 1,25-Dihydroxy-20-epi-vitamin D3, 1,25-Dihydroxyvitamin Decostriol Dihydroxyvitamin D3 Galderma brand OF calcitriol Gry brand OF calcitriol Hoffmann la roche brand OF calcitriol Hoffmann-la roche brand OF calcitriol Jenapharm brand OF calcitriol KyraMed brand OF calcitriol KyraMed, calcitriol Leo brand OF calcitriol Medice brand OF calcitriol Osteotriol RenaCare brand OF calcitriol Renatriol Ro 21-5535 Rocaltrol Roche brand OF calcitriol Silkis Sitriol Soltriol Tirocal Topitriol Toptriol alpha,25-Dihydroxyvitamin D3, 1 calcitriol
kegg.compound:C01673 keggC:C01673 GMRQFYUYWCNGIN-NKMMMXOESA-N	Calcitriol (1S,3R,5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene-1,3,25-triol 1alpha,25-Dihydroxyvitamin D3
seed.compound:cpd01156 seedM:cpd01156 GMRQFYUYWCNGIN-NKMMMXOESA-N	Calcitriol (1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol 1,25-dihydroxyvitamin D3 1-alpha-25-Dihydroxyvitamin D3 calcitriol
sabiork.compound:5721 sabiorkM:5721 GMRQFYUYWCNGIN-NKMMMXOESA-N	Calcitriol 1,25-Dihydroxycholecalciferol
sabiork.compound:21153 sabiorkM:21153 GMRQFYUYWCNGIN-NKMMMXOESA-N	Dihydroxyvitamin D3
vmhM:1a25dhvitd3 vmhmetabolite:1a25dhvitd3 GMRQFYUYWCNGIN-NKMMMXOESA-N	calcitriol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
metacyc.compound:CALCITRIOL metacycM:CALCITRIOL GMRQFYUYWCNGIN-NKMMMXOESA-N	calcitriol (1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol 1,25-dihydroxyvitamin D3
hmdb:HMDB01903 chebi:13932 chebi:19209 chebi:3307 chebi:46435 biggM:M_1a25dhvitd3 biggM:M_cat keggC:M_C01673 keggD:M_D00129 seedM:M_cpd01156 vmhM:M_1a25dhvitd3	secondary/obsolete/fantasy identifier