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3-oxochol-4-en-22-oyl-CoA

PropertiesImage
MNX_IDMNXM6835 Image of MNXM6835
referencechebi:83792
formulaC43H62N7O18P3S
global charge-4
mol weight1089.989
InChIKeyCJJBDUCNUMWUJX-ZKTJOKCMSA-J
InChIInChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/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@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 Image of MNXM6835
SMILES (mnx)[CH3:1][C@@H:23]([C@H:27]1[CH2:8][CH2:9][C@H:28]2[C@@H:26]3[CH2:7][CH2:6][C:24]4=[CH:18][C:25](=[O:51])[CH2:10][CH2:13][C@:42]4([CH3:4])[C@H:29]3[CH2:11][CH2:14][C@:43]12[CH3:5])[C:40](=[O:56])[S:72][CH2:17][CH2:16][N:45]=[C:31]([CH2:12][CH2:15][N:46]=[C:38]([C@@H:35]([C:41]([CH3:2])([CH3:3])[CH2:20][O:65][P:71]([OH:62])(=[O:63])[O:68][P:70]([OH:60])(=[O:61])[O:64][CH2:19][C@@H:30]1[C@@H:34]([O:67][P:69]([OH:57])([OH:58])=[O:59])[C@@H:33]([OH:53])[C@H:39]([N:50]2[CH:22]=[N:49][C:32]3=[C:36]([NH2:44])[N:47]=[CH:21][N:48]=[C:37]32)[O:66]1)[OH:54])[OH:55])[OH:52]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:83792
chebi:83792
CJJBDUCNUMWUJX-ZKTJOKCMSA-J 		3-oxochol-4-en-22-oyl-CoA
3-ketopregn-4-ene-20-carboxy-CoA(4-)
3-ketopregn-4-ene-20-carboxy-coenzyme A(4-)
3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)
3-oxo-23,24-bisnorchol-4-en-22-oyl-coenzyme A(4-)
3-oxopregn-4-ene-20-carboxy-coenzyme A(4-)
4-BNC-CoA(4-)

seed.compound:cpd24006
seedM:cpd24006
CJJBDUCNUMWUJX-ZKTJOKCMSA-J 		3-one-23,24-bisnorchol-4-en-22-yl-CoA
3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
3-oxo-4-pregnene-20-carboxyl-CoA
4-BNC-CoA
androst-4-en-3-one-17-propanoyl-CoA
pregenenone-coA

SLM:000390070
slm:000390070
CJJBDUCNUMWUJX-ZKTJOKCMSA-J 		3-oxo-23,24-bisnor-4-cholenoyl-CoA

CHEBI:84616
chebi:84616
CJJBDUCNUMWUJX-ZKTJOKCMSA-N 		3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
3-oxo-23,24-bisnorchol-4-en-22-oyl-coenzyme A

metacyc.compound:CPD-13700
metacycM:CPD-13700
CJJBDUCNUMWUJX-ZKTJOKCMSA-J 		3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
3-oxochol-4-en-22-oyl-CoA
4-BNC-CoA
pregna-4-ene-3-one-20-oyl-CoA

chebi:86015
seedM:M_cpd24006 		secondary/obsolete/fantasy identifier