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

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calcitetrol

	Properties	Image
MNX_ID	MNXM1104507
reference	chebi:47799
formula	C₂₇H₄₄O₄
global charge	0
mol weight	432.645
InChIKey	WFZKUWGUJVKMHC-UKBUZQLGSA-N
InChI	InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
SMILES	C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
SMILES (mnx)	[CH3:1][C@H:17]([CH2:8][CH2:13][C@H:25]([C:26]([CH3:3])([CH3:4])[OH:31])[OH:30])[C@H:22]1[CH2:11][CH2:12][C@H:23]2/[C:19](=[CH:9]/[CH:10]=[C:20]3/[CH2:15][C@@H:21]([OH:28])[CH2:16][C@H:24]([OH:29])[C:18]3=[CH2:2])[CH2:7][CH2:6][CH2:14][C@:27]12[CH3:5]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:47799 chebi:47799 lipidmaps:LMST03020686 lipidmapsM:LMST03020686 WFZKUWGUJVKMHC-UKBUZQLGSA-N	calcitetrol (1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol 1alpha,24R,25(OH)3D3 1alpha,24R,25-trihydroxycholecalciferol 1alpha,24R,25-trihydroxyvitamin D3
bigg.metabolite:1a2425thvitd3 biggM:1a2425thvitd3 WFZKUWGUJVKMHC-UKBUZQLGSA-N	1-alpha,24R,25-Trihydroxyvitamin D3
hmdb:HMDB0006228 WFZKUWGUJVKMHC-UKBUZQLGSA-N	24-Hydroxycalcitriol (1-alpha,3-beta,5Z,7E,24R)-10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol (1-alpha,3-beta,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (24R)-24-Hydroxycalcitriol 1-alpha,24(R),25-Trihydroxyvitamin D3 1-alpha,24R,25-Trihydroxyvitamin D3 1a,24R,25(OH)3D3 1a,24R,25-Trihydroxycholecalciferol 1a,24R,25-Trihydroxyvitamin D3 1alpha,24R,25(OH)3D3 1alpha,24R,25-Trihydroxycholecalciferol 1alpha,24R,25-Trihydroxyvitamin D3 1alpha,24R,25-trihydroxycholecalciferol 1alpha,24R,25-trihydroxyvitamin D3 Calcitetrol calcitetrol ro 21-7729
SLM:000000477 slm:000000477 WFZKUWGUJVKMHC-LFGNEKGJSA-N	Calcitetrol
kegg.compound:C18231 keggC:C18231 WFZKUWGUJVKMHC-UKBUZQLGSA-N	Calcitetrol (1S,3R,5Z,7E,24R,25)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol 1alpha,24R,25-Trihydroxyvitamin D3
vmhM:1a2425thvitd3 vmhmetabolite:1a2425thvitd3 WFZKUWGUJVKMHC-UKBUZQLGSA-N	calcitetrol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
hmdb:HMDB06228 biggM:M_1a2425thvitd3 keggC:M_C18231 vmhM:M_1a2425thvitd3	secondary/obsolete/fantasy identifier