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(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA

MNXM605 is deprecated and here replaced by MNXM1104095
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104095 Image of MNXM1104095
referencechebi:58752
formulaC48H76N7O19P3S
global charge-4
mol weight1180.155
InChIKeySBYLHTNKEWSLBA-NOMRFMDASA-J
InChIInChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILESC[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 Image of MNXM1104095
SMILES (mnx)[CH3:1][C@H:26]([CH2:8][CH2:7][CH2:9][C@@H:27]([CH3:2])[C:45](=[O:62])[S:78][CH2:19][CH2:18][N:50]=[C:35]([CH2:14][CH2:17][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:23][O:71][P:77]([OH:68])(=[O:69])[O:74][P:76]([OH:66])(=[O:67])[O:70][CH2:22][C@@H:34]1[C@@H:39]([O:73][P:75]([OH:63])([OH:64])=[O:65])[C@@H:38]([OH:59])[C@H:44]([N:55]2[CH:25]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:24][N:53]=[C:42]32)[O:72]1)[OH:60])[OH:61])[OH:58])[C@H:30]1[CH2:10][CH2:11][C@H:31]2[C@H:36]3[C@H:32]([CH2:13][CH2:16][C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:15][CH2:12][C@@H:29]([OH:56])[CH2:20][C@H:28]1[CH2:21][C@H:33]3[OH:57]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)12
in models (compartimentalized) 12
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58752
chebi:58752
SBYLHTNKEWSLBA-NOMRFMDASA-J 		(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

kegg.compound:C17345
keggC:C17345
SBYLHTNKEWSLBA-NOMRFMDASA-N 		(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
hmdb:HMDB0060304
SBYLHTNKEWSLBA-NOMRFMDASA-N 		(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
(25R)-3a,7a-Dihydroxy-5b-cholestanoyl-CoA
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid

seed.compound:cpd17482
seedM:cpd17482
SBYLHTNKEWSLBA-NOMRFMDASA-J 		(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA

CHEBI:48474
chebi:48474
lipidmaps:LMST04030232
lipidmapsM:LMST04030232
SBYLHTNKEWSLBA-NOMRFMDASA-N 		(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

metacyc.compound:CPD-72
metacycM:CPD-72
SBYLHTNKEWSLBA-NOMRFMDASA-J 		(25R)-3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA

lipidmaps:LMST01010221
lipidmapsM:LMST01010221
SBYLHTNKEWSLBA-UVNMPUASSA-N 		3a,7a-Dihydroxy-5b-cholestanoyl-CoA
hmdb:HMDB0002159
SBYLHTNKEWSLBA-UVNMPUASSA-N 		3a,7a-Dihydroxy-5b-cholestanoyl-CoA
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
1-Adrenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine
3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-CoA
3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-coenzyme A
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-coenzyme A
DHCA
GPCho(22:4/18:1)
GPCho(40:5)
Lecithin
PC(22:4/18:1)
PC(40:5)
Phosphatidylcholine(22:4/18:1)
Phosphatidylcholine(40:5)
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:dhcholestancoa
biggM:dhcholestancoa
seed.compound:cpd02830
seedM:cpd02830
kegg.compound:C04644
keggC:C04644
SBYLHTNKEWSLBA-UVNMPUASSA-J
SBYLHTNKEWSLBA-UVNMPUASSA-N 		3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA

vmhM:dhcholestancoa
vmhmetabolite:dhcholestancoa
SBYLHTNKEWSLBA-UVNMPUASSA-N 		3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfany

reactome:R-ALL-193429
reactomeM:R-ALL-193429
reactome:R-ALL-193442
reactomeM:R-ALL-193442
reactome:R-ALL-193457
reactomeM:R-ALL-193457
CHEBI:15494
chebi:15494
SBYLHTNKEWSLBA-UVNMPUASSA-N 		3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-coenzyme A

hmdb:HMDB02159
hmdb:HMDB60304
chebi:11903
chebi:1709
chebi:20234
biggM:M_dhcholestancoa
keggC:M_C04644
keggC:M_C17345
seedM:M_cpd02830
seedM:M_cpd17482
vmhM:M_dhcholestancoa 		secondary/obsolete/fantasy identifier