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precorrin-5

PropertiesImage
MNX_IDMNXM729931 Image of MNXM729931
referencechebi:77871
formulaC45H47N4O17
global charge-7
mol weight915.882
InChIKeyOUPXZNRNMLYOGK-FNFWWFRLSA-G
InChIInChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1
SMILESCC(=O)C12N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 Image of MNXM729931
SMILES (mnx)[C:1]12([C:5]([CH3:12])=[CH2:13])[C:2]3=[C:6]([CH2:15][C:22]([CH3:29])=[CH2:30])[C@:14]([CH2:20][CH2:28][C:35]([CH3:44])=[CH2:45])([CH3:21])[C:16](=[CH:7]3)[CH2:23][C:31]3=[CH:37][N@@:48]([OH:54])([N:46]([O:52][O:58]([OH:61])=[O:62])=[C:36]3[NH:47][O:53][O:59]([OH:63])=[O:64])[O:51][C:43]3=[C:40]([NH:49][O:55][O:60]([OH:65])=[O:66])[C@@:33]([CH2:41][O:50]([OH:56])=[O:57])([CH3:42])[C:27](=[CH:34]3)/[CH:19]=[C:11](\[CH2:4]1)[C@@H:8]([CH2:17][CH2:24][C:32]([CH3:38])=[CH2:39])[C@:3]2([CH2:9][C:18]([CH3:25])=[CH2:26])[CH3:10]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77871
chebi:77871
OUPXZNRNMLYOGK-FNFWWFRLSA-G 		precorrin-5
precorrin-5(7-)

kegg.compound:C06416
keggC:C06416
OUPXZNRNMLYOGK-FNFWWFRLSA-N 		Precorrin 5

seed.compound:cpd03839
seedM:cpd03839
OUPXZNRNMLYOGK-FNFWWFRLSA-G 		Precorrin 5
pre5
precorrin-5

metacyc.compound:CPD-662
metacycM:CPD-662
OUPXZNRNMLYOGK-FNFWWFRLSA-G 		precorrin-5

CHEBI:58518
chebi:58518
OUPXZNRNMLYOGK-FNFWWFRLSA-F 		precorrin-5(8-)
3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate

CHEBI:27630
chebi:27630
OUPXZNRNMLYOGK-FNFWWFRLSA-N 		precorrin-5
3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Precorrin 5

chebi:14874
chebi:26224
chebi:8374
keggC:M_C06416
seedM:M_cpd03839 		secondary/obsolete/fantasy identifier