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

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vitamin D2

	Properties	Image
MNX_ID	MNXM730751
reference	chebi:28934
formula	C₂₈H₄₄O
global charge	0
mol weight	396.659
InChIKey	MECHNRXZTMCUDQ-RKHKHRCZSA-N
InChI	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
SMILES	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12

MNX internals

InChI (mnx)	InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
SMILES (mnx)	[CH3:1][CH:19]([CH3:2])[C@@H:20]([CH3:3])/[CH:9]=[CH:10]/[C@@H:22]([CH3:5])[C@H:26]1[CH2:15][CH2:16][C@H:27]2/[C:23](=[CH:12]/[CH:13]=[C:24]3/[CH2:18][C@@H:25]([OH:29])[CH2:14][CH2:11][C:21]3=[CH2:4])[CH2:8][CH2:7][CH2:17][C@:28]12[CH3:6]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28934 chebi:28934 MECHNRXZTMCUDQ-RKHKHRCZSA-N	vitamin D2 (+)-vitamin D2 (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol Buco-D Decaps Dee-Ron Deltalin Diactol Doral Drisdol Ertron Geltabs Ostelin Radiostol Radsterin Rodine C Rodinec Sterogyl Vio-D Viosterol Vitamin D2 Vitamina D2 Vitavel-D activated ergosterol calciferol ercalciol ergocalciferol ergocalciferolum oleovitamin D2
kegg.drug:D00187 keggD:D00187 MECHNRXZTMCUDQ-RKHKHRCZSA-N	Ergocalciferol (JP18/USP) Calciferol (TN) Drisdol (TN) Vitamin D2
hmdb:HMDB0000900 MECHNRXZTMCUDQ-RKHKHRCZSA-N	Ergocalciferol (+)-Vitamin D2 (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol (3b,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol (3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol (5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol (5Z,7E,22E)-(3S)-9,10-Seco-5,7,10(19),22-ergostatetraen-3-ol (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol 22-Tetraen 3beta 9,10,secoergosta-5,7,10(19)-ol 4-Methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3ah)-indanylidene]ethylidene]-cyclohexanol 9,10-Secoergosta-5,7,10(19),22-tetraen-3b-ol Activated ergosterol Buco-D Calciferol Calciferols Calciferon 2 Condacaps Condocaps Condol Crtron Crystallina D-Arthin D-Tracetten D2, Vitamin Daral Davitamon D Davitin De-rat concentrate Decaps Dee-osterol Dee-ron Dee-ronal Dee-roual Deltalin Deratol Detalup Diactol Divit urto Doral Drisdol Ercalciol Ergocalciferol oil Ergocalciferols Ergocalciferolum Ergorone Ergosterol activated Ergosterol irradiated Ertron Fortodyl Geltabs Hi-deratol Infron Irradiated ergosta-5,7,22-trien-3beta-ol Metadee Mina D2 Mulsiferol Mykostin Novovitamin-D Oleovitamin D Oleovitamin D2 Osteil Ostelin Radiostol Radstein Radsterin Rodine C Shock-ferol Shock-ferol sterogyl Sterogyl Synthetic vitamin D Uvesterol D Uvesterol-D Vio D Vio-D Viostdrol Viosterol Viosterol in oil Vitamin D 2 Vitamin D2 Vitamina D2 Vitavel-D beta-Ol delta-Arthin delta-Tracetten ergocalciferol
SLM:000000463 slm:000000463 MECHNRXZTMCUDQ-VWYQAVIKSA-N	Vitamin D2
lipidmaps:LMST03010001 lipidmapsM:LMST03010001 MECHNRXZTMCUDQ-RKHKHRCZSA-N	Vitamin D2 (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol Ergocalciferol
sabiork.compound:7913 sabiorkM:7913 kegg.compound:C05441 keggC:C05441 MECHNRXZTMCUDQ-RKHKHRCZSA-N	Vitamin D2 Ergocalciferol
seed.compound:cpd03224 seedM:cpd03224 MECHNRXZTMCUDQ-RKHKHRCZSA-N	Vitamin D2 Ergocalciferol ergocalciferol vitamin D2
bigg.metabolite:vitd2 biggM:vitd2 MECHNRXZTMCUDQ-RKHKHRCZSA-N	Vitamin D2 ergocalciferol
vmhM:vitd2 vmhmetabolite:vitd2 MECHNRXZTMCUDQ-RKHKHRCZSA-N	vitamin D2 (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
metacyc.compound:VITAMIN_D2 metacycM:VITAMIN_D2 MECHNRXZTMCUDQ-RKHKHRCZSA-N	vitamin D2 ergocalciferol
hmdb:HMDB00900 chebi:10007 chebi:23937 biggM:M_vitd2 keggC:M_C05441 keggD:M_D00187 seedM:M_cpd03224 vmhM:M_vitd2	secondary/obsolete/fantasy identifier