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7alpha-hydroxy-3-oxochol-24-oyl-CoA

PropertiesImage
MNX_IDMNXM164260 Image of MNXM164260
referencechebi:136698
formulaC45H68N7O19P3S
global charge-4
mol weight1136.058
InChIKeyDDGZATCAACOBPH-LDYZKSDSSA-J
InChIInChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
SMILESC[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 Image of MNXM164260
SMILES (mnx)[CH3:1][C@H:24]([CH2:6][CH2:9][C:33](=[O:56])[S:75][CH2:17][CH2:16][N:47]=[C:32]([CH2:12][CH2:15][N:48]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:21][O:68][P:74]([OH:65])(=[O:66])[O:71][P:73]([OH:63])(=[O:64])[O:67][CH2:20][C@@H:31]1[C@@H:37]([O:70][P:72]([OH:60])([OH:61])=[O:62])[C@@H:36]([OH:57])[C@H:42]([N:52]2[CH:23]=[N:51][C:35]3=[C:39]([NH2:46])[N:49]=[CH:22][N:50]=[C:40]32)[O:69]1)[OH:58])[OH:59])[OH:55])[C@H:27]1[CH2:7][CH2:8][C@H:28]2[C@H:34]3[C@H:29]([CH2:11][CH2:14][C@:45]12[CH3:5])[C@@:44]1([CH3:4])[CH2:13][CH2:10][C:26](=[O:53])[CH2:18][C@H:25]1[CH2:19][C@H:30]3[OH:54]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:136698
chebi:136698
DDGZATCAACOBPH-LDYZKSDSSA-J 		7alpha-hydroxy-3-oxochol-24-oyl-CoA
3-oxo-CDC-CoA(4-)
3-oxochenodeoxycholoyl-CoA(4-)
3alpha,7alpha-hydroxy-3-oxo-5beta-cholan-24-oyl-CoA(4-)

metacyc.compound:CPD-18819
metacycM:CPD-18819
DDGZATCAACOBPH-LDYZKSDSSA-J 		3-dehydrochenodeoxycholoyl-CoA
7alpha-hydroxy-3-oxochol-24-oyl-CoA

SLM:000597902
slm:000597902
DDGZATCAACOBPH-LDYZKSDSSA-J 		3-oxo-chenodeoxycholoyl-CoA

CHEBI:137532
chebi:137532
DDGZATCAACOBPH-LDYZKSDSSA-N 		3-oxochenodeoxycholoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-hydroxy-3-oxo-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-oxo-CDC-CoA
3-oxo-chenodeoxycholoyl-CoA
3alpha,7alpha-hydroxy-3-oxo-5beta-cholan-24-oyl-CoA
7alpha-dihydroxy-3-oxo-5beta-cholanoyl-CoA

seed.compound:cpd32588
seedM:cpd32588
DDGZATCAACOBPH-LDYZKSDSSA-J 		3-oxochenodeoxycholoyl-CoA
7alpha-hydroxy-3-oxochol-24-oyl-CoA

kegg.compound:C21909
keggC:C21909
DDGZATCAACOBPH-LDYZKSDSSA-N 		7alpha-Hydroxy-3-oxochol-24-oyl-CoA
3-Oxochenodeoxycholoyl-CoA

keggC:M_C21909
seedM:M_cpd32588 		secondary/obsolete/fantasy identifier