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3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl CoA

PropertiesImage
MNX_IDMNXM1104147 Image of MNXM1104147
referencemetacycM:CPD-10591
formulaC48H74N7O20P3S
global charge-4
mol weight1194.138
InChIKeyQWTJBRPOHKIMDT-QRIWBPLKSA-J
InChIInChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILESC[C@H](C(=O)CC[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/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 Image of MNXM1104147
SMILES (mnx)[CH3:1][C@H:25]([CH2:7][CH2:10][C:32]([C@@H:26]([CH3:2])[C:45](=[O:63])[S:79][CH2:18][CH2:17][N:50]=[C:35]([CH2:13][CH2:16][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:22][O:72][P:78]([OH:69])(=[O:70])[O:75][P:77]([OH:67])(=[O:68])[O:71][CH2:21][C@@H:34]1[C@@H:39]([O:74][P:76]([OH:64])([OH:65])=[O:66])[C@@H:38]([OH:60])[C@H:44]([N:55]2[CH:24]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:23][N:53]=[C:42]32)[O:73]1)[OH:61])[OH:62])[OH:59])=[O:57])[C@H:29]1[CH2:8][CH2:9][C@H:30]2[C@H:36]3[C@H:31]([CH2:12][CH2:15][C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:14][CH2:11][C@@H:28]([OH:56])[CH2:19][C@H:27]1[CH2:20][C@H:33]3[OH:58]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-10591
metacycM:CPD-10591
seed.compound:cpd22729
seedM:cpd22729
QWTJBRPOHKIMDT-QRIWBPLKSA-J 		3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl CoA

lipidmaps:LMST01010219
lipidmapsM:LMST01010219
QWTJBRPOHKIMDT-MVFHLHSISA-N 		3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA

vmhM:M00754
vmhmetabolite:M00754
QWTJBRPOHKIMDT-YUKVJZNBSA-J 		3a,7a-Dihydroxy-5b-24-oxocholestanoyl-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-methyl-3-oxoheptanoyl}s

seed.compound:cpd03232
seedM:cpd03232
kegg.compound:C05449
keggC:C05449
QWTJBRPOHKIMDT-MVFHLHSISA-J
QWTJBRPOHKIMDT-MVFHLHSISA-N 		3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA

reactome:R-ALL-193403
reactomeM:R-ALL-193403
CHEBI:28533
chebi:28533
QWTJBRPOHKIMDT-MVFHLHSISA-N 		3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA
3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A

CHEBI:87704
chebi:87704
QWTJBRPOHKIMDT-MVFHLHSISA-J 		3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A(4-)

chebi:1704
chebi:20229
keggC:M_C05449
seedM:M_cpd03232
seedM:M_cpd22729
vmhM:M_M00754 		secondary/obsolete/fantasy identifier