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

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3alpha-hydroxy-5alpha-pregnan-20-one

	Properties	Image
MNX_ID	MNXM734600
reference	chebi:50169
formula	C₂₁H₃₄O₂
global charge	0
mol weight	318.501
InChIKey	AURFZBICLPNKBZ-SYBPFIFISA-N
InChI	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (mnx)	[CH3:1][C:13]([C@H:17]1[CH2:6][CH2:7][C@H:18]2[C@@H:16]3[CH2:5][CH2:4][C@H:14]4[CH2:12][C@H:15]([OH:23])[CH2:8][CH2:10][C@:20]4([CH3:2])[C@H:19]3[CH2:9][CH2:11][C@:21]12[CH3:3])=[O:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	6

Similar chemical compounds in external resources
Identifier	Description
CHEBI:50169 chebi:50169 AURFZBICLPNKBZ-SYBPFIFISA-N	3alpha-hydroxy-5alpha-pregnan-20-one (3alpha,5alpha)-3-hydroxypregnan-20-one 3alpha,5alpha-THP 3alpha,5alpha-tetrahydroprogesterone 3alpha-OH DHP 3alpha-hydroxy-5alpha-dihydroprogesterone 5alpha-pregnan-3alpha-ol-20-one SAGE-547 SGE-102 Zulresso allopregnan-3alpha-ol-20-one allopregnanolone allotetrahydroprogesterone brexanolona brexanolone brexanolonum
seed.compound:cpd09544 seedM:cpd09544 AURFZBICLPNKBZ-SYBPFIFISA-N	3-alpha-OH DHP 3-alpha-Hydroxy-5-alpha-pregnan-20-one 3alpha-Hydroxy-5alpha-pregnan-20-one 3alpha-OH DHP
vmhM:M00759 vmhmetabolite:M00759 AURFZBICLPNKBZ-SYBPFIFISA-N	3Alpha-Hydroxy-5Alpha-Pregnan-20-One 1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one
sabiork.compound:20351 sabiorkM:20351 AURFZBICLPNKBZ-SYBPFIFISA-N	3alpha-Hydroxy-5alpha-pregnan-20-one 3-alpha-Hydroxy-5-alpha-pregnan-20-one 5alpha-Pregnane-3alpha-ol-20-one Allopregnanolone
SLM:000485381 slm:000485381 AURFZBICLPNKBZ-SYBPFIFISA-N	3alpha-hydroxy-5alpha-pregnan-20-one
bigg.metabolite:CE2211 biggM:CE2211 AURFZBICLPNKBZ-SYBPFIFISA-N	Allopregnanolone
hmdb:HMDB0001449 AURFZBICLPNKBZ-SYBPFIFISA-N	Allopregnanolone (+)-3a-Hydroxy-5a-pregnan-20-one (+)-3alpha-Hydroxy-5alpha-pregnan-20-one (+)-3alpha-hydroxy-5alpha-pregnan-20-one (3a)-Allopregnanolone (3a,5a)-3-Hydroxypregnan-20-one (3alpha)-Allopregnanolone (3alpha)-allopregnanolone (3alpha,5alpha)-3-Hydroxypregnan-20-one (3alpha,5alpha)-3-hydroxypregnan-20-one 1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one 1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethanone 3 Hydroxypregnan 20 one 3 alpha Hydroxy 5 alpha pregnan 20 one 3 alpha-Hydroxy-5 alpha-pregnan-20-one 3-Hydroxypregnan-20-one 3-a-Tetrahydroprogesterone 3-alpha-Tetrahydroprogesterone 3a,5a-Pregnanolone 3a,5a-THP 3a,5a-Tetrahydroprogesterone 3a-Hydroxy-5a-dihydroprogesterone 3a-Hydroxy-5a-pregnan-20-one 3a-Hydroxy-5a-pregnane-20-one 3a-OH DHP 3alpha,5alpha-Pregnanolone 3alpha,5alpha-THP 3alpha,5alpha-Tetrahydroprogesterone 3alpha,5alpha-pregnanolone 3alpha,5alpha-tetrahydroprogesterone 3alpha-Hydroxy-5alpha-dihydroprogesterone 3alpha-Hydroxy-5alpha-pregnan-20-one 3alpha-Hydroxy-5alpha-pregnane-20-one 3alpha-OH DHP 3alpha-hydroxy-5alpha-dihydroprogesterone 3alpha-hydroxy-5alpha-pregnan-20-one 3alpha-hydroxy-5alpha-pregnane-20-one 5a-Pregnan-3a-ol-20-one 5a-Pregnane-3a-ol-20-one 5alpha-Pregnan-3alpha-ol-20-one 5alpha-Pregnane-3alpha-ol-20-one 5alpha-pregnan-3alpha-ol-20-one 5alpha-pregnane-3alpha-ol-20-one Allopregnan-3a-ol-20-one Allopregnan-3alpha-ol-20-one Allotetrahydroprogesterone Brexanolona Brexanolonum Pregnan 3alpha ol 20 one Pregnan-3alpha-ol-20-one Pregnanolone, (3alpha)-isomer SAGE-547 SGE-102 Zulresso alpha-Hydroxy-5 alpha-pregnan-20-one, 3 alpha-Pregnan-20-one, 3 alpha-hydroxy-5
lipidmaps:LMST02030130 lipidmapsM:LMST02030130 AURFZBICLPNKBZ-SYBPFIFISA-N	Allopregnanolone (3alpha,5alpha)-3-hydroxypregnan-20-one 3alpha-hydroxy-5alpha-pregnane-20-one O2 ST 21:1 allopregnan-3alpha-ol-20-one brexanolone
kegg.compound:C13712 keggC:C13712 AURFZBICLPNKBZ-SYBPFIFISA-N	Allopregnanolone 3alpha-Hydroxy-5alpha-pregnan-20-one 3alpha-OH DHP
kegg.drug:D11149 keggD:D11149 AURFZBICLPNKBZ-SYBPFIFISA-N	Brexanolone (USAN/INN) Zulresso (TN)
vmhM:CE2211 vmhmetabolite:CE2211 AURFZBICLPNKBZ-SYBPFIFISA-N	allopregnanolone 1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one
metacyc.compound:CPD-23962 metacycM:CPD-23962 AURFZBICLPNKBZ-SYBPFIFISA-N	allopregnanolone 3alpha-hydroxy-5alpha-pregnan-20-one Zulresso (brand name) brexanolone
hmdb:HMDB01449 chebi:32924 chebi:34347 biggM:M_CE2211 keggC:M_C13712 keggD:M_D11149 seedM:M_cpd09544 vmhM:M_CE2211 vmhM:M_M00759	secondary/obsolete/fantasy identifier