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

Feedback

7-dehydrocholesterol

	Properties	Image
MNX_ID	MNXM730454
reference	chebi:17759
formula	C₂₇H₄₄O
global charge	0
mol weight	384.648
InChIKey	UCTLRSWJYQTBFZ-DDPQNLDTSA-N
InChI	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
SMILES (mnx)	[CH3:1][CH:18]([CH3:2])[CH2:7][CH2:6][CH2:8][C@@H:19]([CH3:3])[C@H:23]1[CH2:11][CH2:12][C@H:24]2[C:22]3=[CH:10][CH:9]=[C:20]4[CH2:17][C@@H:21]([OH:28])[CH2:13][CH2:15][C@:26]4([CH3:4])[C@H:25]3[CH2:14][CH2:16][C@:27]12[CH3:5]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	41
in models (compartimentalized)	22

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-6807057 reactomeM:R-ALL-6807057 CHEBI:17759 chebi:17759 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	7-dehydrocholesterol (3beta)-cholesta-5,7-dien-3-ol 5,7-cholestadien-3-beta-ol 5,7-cholestadien-3beta-ol 7-Dehydrocholesterol Cholesta-5,7-dien-3beta-ol Provitamin D3 cholesta-5,7-dien-3beta-ol
hmdb:HMDB0000032 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	7-Dehydrocholesterol (-)-7-Dehydrocholesterol (1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol (3b)-Cholesta-5,7-dien-3-ol (3beta)-Cholesta-5,7-dien-3-ol (3beta)-cholesta-5,7-dien-3-ol 10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 17-(1,5-Dimethylhexyl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 5,7-Cholestadien-3-b-ol 5,7-Cholestadien-3-beta-ol 5,7-Cholestadien-3b-ol 5,7-Cholestadien-3beta-ol 5,7-Cholestandien-3-ol 5,7-Cholestandien-3beta-ol 7,8-Dehydro-cholesterol 7,8-Didehydrocholesterol 7-DHC 7-Dehydro-cholesterol 7-Dehydrocholesterin 7-Dehydrocholesterol, (3alpha)-isomer 7-Dehydrocholesterol, (3beta,10alpha)-isomer 7-Dehydrocholesterol, (3beta,9beta)-isomer 7-Dehydrocholesterol, (3beta,9beta,10alpha)-isomer 7DHC Cholesta-5,7-dien-3 beta -ol Cholesta-5,7-dien-3 beta-ol Cholesta-5,7-dien-3-beta-ol Cholesta-5,7-dien-3-ol Cholesta-5,7-dien-3b-ol Cholesta-5,7-dien-3beta-ol Dehydrocholesterin Dehydrocholesterol Delta5,7-Cholestadien-3beta-ol Delta5,7-Cholesterol Delta7-Cholesterol Provitamin D(3) Provitamin D3 Provitamin-D3
kegg.compound:C01164 keggC:C01164 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	7-Dehydrocholesterol Cholesta-5,7-dien-3beta-ol Provitamin D3
lipidmaps:LMST01010364 lipidmapsM:LMST01010364 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	7-dehydrocholesterol-d7 Cholesta-5,7-dien-3beta-ol-d7
lipidmaps:LMST01010069 lipidmapsM:LMST01010069 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	7-dehydrocholesterol 7-DHC O ST 27:2 cholesta-5,7-dien-3beta-ol
metacyc.compound:CPD-4187 metacycM:CPD-4187 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	7-dehydrocholesterol 7-dehydro-cholesterol cholesta-5,7-dien-3 beta-ol cholesta-5,7-dien-3beta-ol cholesta-5,7-dienol provitamin D3
bigg.metabolite:7dhchsterol biggM:7dhchsterol UCTLRSWJYQTBFZ-DDPQNLDTSA-N	Cholesta-5,7-dien-3beta-ol
sabiork.compound:5416 sabiorkM:5416 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	Cholesta-5,7-dien-3beta-ol 7-Dehydrocholesterol Provitamin D3
seed.compound:cpd00857 seedM:cpd00857 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	Provitamin D3 7-Dehydrocholesterol 7-dehydro-cholesterol 7-dehydrocholesterol Cholesta-5,7-dien-3beta-ol cholesta-5,7-dien-3 beta-ol cholesta-5,7-dien-3beta-ol cholesta-5,7-dienol provitamin D3
SLM:000000042 slm:000000042 UCTLRSWJYQTBFZ-DDPQNLDTSA-N	cholesta-5,7-dien-3beta-ol
vmhM:7dhchsterol vmhmetabolite:7dhchsterol UCTLRSWJYQTBFZ-DDPQNLDTSA-N	cholesta-5,7-dien-3beta-ol (1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
hmdb:HMDB00032 chebi:13981 chebi:23181 chebi:3658 biggM:M_7dhchsterol keggC:M_C01164 seedM:M_cpd00857 vmhM:M_7dhchsterol	secondary/obsolete/fantasy identifier