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17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA

MNXM164066 is deprecated and replaced by MNXM10076
PropertiesImage
MNX_IDMNXM10076 Image of MNXM10076
referencemetacycM:CPD-13752
formulaC43H62N7O19P3S
global charge-4
mol weight1105.988
InChIKeyUDFHRLPTSACVPG-MAONIQODSA-J
InChIInChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43+/m1/s1
SMILESC[C@H](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-])[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
MNX internals
InChI (mnx)InChI=1/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43+/m1/s1 Image of MNXM10076
SMILES (mnx)[CH3:1][C@H:23]([C:39](=[O:56])[S:73][CH2:17][CH2:16][N:45]=[C:30]([CH2:11][CH2:15][N:46]=[C:37]([C@@H:34]([C:40]([CH3:2])([CH3:3])[CH2:20][O:66][P:72]([OH:63])(=[O:64])[O:69][P:71]([OH:61])(=[O:62])[O:65][CH2:19][C@@H:29]1[C@@H:33]([O:68][P:70]([OH:58])([OH:59])=[O:60])[C@@H:32]([OH:53])[C@H:38]([N:50]2[CH:22]=[N:49][C:31]3=[C:35]([NH2:44])[N:47]=[CH:21][N:48]=[C:36]32)[O:67]1)[OH:54])[OH:55])[OH:52])[C@@:43]1([OH:57])[CH2:14][CH2:10][C@H:28]2[C@@H:26]3[CH2:7][CH2:6][C:24]4=[CH:18][C:25](=[O:51])[CH2:8][CH2:12][C@:41]4([CH3:4])[C@H:27]3[CH2:9][CH2:13][C@@:42]21[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-13752
metacycM:CPD-13752
UDFHRLPTSACVPG-MAONIQODSA-J 		17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA
3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA

SLM:000485400
slm:000485400
UDFHRLPTSACVPG-NSEVOGSXSA-J 		17-hydroxy-3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA

CHEBI:86028
chebi:86028
UDFHRLPTSACVPG-NSEVOGSXSA-J 		17-hydroxy-3-oxochol-4-en-22-oyl-CoA
17-hydroxy-3-ketopregn-4-en-20-carboxy-CoA(4-)
17-hydroxy-3-ketopregn-4-en-20-carboxy-coenzyme A(4-)
17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-)
17-hydroxy-3-oxopregn-4-en-20-carboxy-coenzyme A(4-)

CHEBI:86308
chebi:86308
UDFHRLPTSACVPG-NSEVOGSXSA-N 		17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA
17-hydroxy-3-ketopregn-4-en-20-carboxy-CoA
17-hydroxy-3-ketopregn-4-en-20-carboxy-coenzyme A
17-hydroxy-3-oxopregn-4-en-20-carboxy-coenzyme A

seed.compound:cpd24026
seedM:cpd24026
UDFHRLPTSACVPG-MAONIQODSA-J 		3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA
17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA

seedM:M_cpd24026 		secondary/obsolete/fantasy identifier