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

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cholesterol sulfate

	Properties	Image
MNX_ID	MNXM91512
reference	chebi:136579
formula	C₂₇H₄₅O₄S
global charge	-1
mol weight	465.72
InChIKey	BHYOQNUELFTYRT-DPAQBDIFSA-M
InChI	InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,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@@H:22]3[CH2:10][CH:9]=[C:20]4[CH2:17][C@@H:21]([O:31][S:32]([OH:28])(=[O:29])=[O:30])[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)	4
in models (compartimentalized)	7

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-176618 reactomeM:R-ALL-176618 CHEBI:136579 chebi:136579 BHYOQNUELFTYRT-DPAQBDIFSA-M	cholesterol sulfate (3beta)-cholest-5-en-3-yl sulfate cholest-5-en-3beta-yl sulfate cholesterol sulfate(1-)
bigg.metabolite:chsterols biggM:chsterols BHYOQNUELFTYRT-DPAQBDIFSA-M	Cholesterol sulfate
hmdb:HMDB0000653 BHYOQNUELFTYRT-DPAQBDIFSA-N	Cholesterol sulfate 5-Cholesten-3b-yl sulfate 5-Cholesten-3b-yl sulphate CHOLEST-5-en-3-yl hydrogen sulfATE CHOLEST-5-en-3-yl hydrogen sulfuric acid CHOLEST-5-en-3-yl hydrogen sulphate CHOLEST-5-en-3-yl hydrogen sulphuric acid Cholest-5-en-3b-ol sulfate Cholest-5-en-3b-ol sulfuric acid Cholest-5-en-3b-ol sulphate Cholest-5-en-3b-ol sulphuric acid Cholest-5-en-3beta-ol sulfate Cholest-5-en-3beta-ol sulfuric acid Cholest-5-en-3beta-ol sulphate Cholest-5-en-3beta-ol sulphuric acid Cholesterol 3-sulfate Cholesterol 3-sulfuric acid Cholesterol 3-sulphate Cholesterol 3-sulphuric acid Cholesterol hydrogen sulfate Cholesterol hydrogen sulfuric acid Cholesterol hydrogen sulphate Cholesterol hydrogen sulphuric acid Cholesterol sulfuric acid Cholesterol sulphate Cholesterol sulphuric acid Cholesteryl sulfate Cholesteryl sulfate, 3H-labeled, (3beta)-isomer Cholesteryl sulfate, ammonium salt, (3beta)-isomer Cholesteryl sulfate, potassium salt, (3beta)-isomer Cholesteryl sulfate, sodium salt, (3beta)-isomer Cholesteryl sulfate, sodium salt, 26-(14)C-labeled Cholesteryl sulfuric acid Cholesteryl sulphate Cholesteryl sulphuric acid [(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid
seed.compound:cpd18026 seedM:cpd18026 kegg.compound:C18043 keggC:C18043 BHYOQNUELFTYRT-DPAQBDIFSA-M BHYOQNUELFTYRT-DPAQBDIFSA-N	Cholesterol sulfate Cholest-5-en-3beta-ol sulfate
SLM:000597763 slm:000597763 BHYOQNUELFTYRT-DPAQBDIFSA-M	cholesterol sulfate
CHEBI:41321 chebi:41321 BHYOQNUELFTYRT-DPAQBDIFSA-N	cholesterol sulfate CHOLEST-5-EN-3-YL HYDROGEN SULFATE Cholest-5-en-3beta-ol sulfate Cholesterol 3-sulfate Cholesterol 3-sulphate Cholesterol hydrogen sulfate Cholesterol hydrogen sulphate Cholesterol sulphate Cholesteryl sulphate cholest-5-en-3beta-yl hydrogen sulfate cholesteryl sulfate
lipidmaps:LMST05020016 lipidmapsM:LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N	cholesterol sulfate CHOLEST-5-EN-3-YL HYDROGEN SULFATE O S ST 27:1 cholest-5-en-3beta-yl hydrogen sulfate cholesterol sulfate cholesteryl sulfate
vmhM:chsterols vmhmetabolite:chsterols BHYOQNUELFTYRT-DPAQBDIFSA-M	cholesterol sulfate [(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid
metacyc.compound:CPD-21802 metacycM:CPD-21802 BHYOQNUELFTYRT-DPAQBDIFSA-M	cholesterol sulfate cholest-5-en-3beta-yl hydrogen sulfate cholesterol 3-sulfate cholesteryl 3-sulfate cholesteryl sulfate
hmdb:HMDB00653 chebi:35377 chebi:41316 chebi:86594 biggM:M_chsterols keggC:M_C18043 seedM:M_cpd18026 vmhM:M_chsterols	secondary/obsolete/fantasy identifier