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precorrin-4

MNXM1441 is deprecated and here replaced by MNXM1368134
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368134 Image of MNXM1368134
referencemetacycM:CPD-651
formulaC44H44N4O17
global charge-8
mol weight900.847
InChIKeyIOBDBIPWYQGVMM-OQIQSJIMSA-F
InChIInChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44+/m1/s1
SMILESCC(=O)[C@]12N/C(=C\C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])CC3=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])N3)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44+/m1/s1 Image of MNXM1368134
SMILES (mnx)[CH3:1][C:20]([C@:44]12[C:40]3=[C:25]([CH2:14][C:37](=[O:60])[OH:61])[C@@:41]([CH3:2])([CH2:12][CH2:11][C:35](=[O:56])[OH:57])[C:30](=[N:47]3)[CH2:16][C:27]3=[C:21]([CH2:5][CH2:8][C:32](=[O:50])[OH:51])[C:22]([CH2:13][C:36](=[O:58])[OH:59])=[C:26]([CH2:15][C:28]4=[C:23]([CH2:6][CH2:9][C:33](=[O:52])[OH:53])[C@:42]([CH3:3])([CH2:18][C:38](=[O:62])[OH:63])[C:31](=[N:46]4)/[CH:17]=[C:29](/[C@@H:24]([CH2:7][CH2:10][C:34](=[O:54])[OH:55])[C@:43]1([CH3:4])[CH2:19][C:39](=[O:64])[OH:65])[NH:48]2)[NH:45]3)=[O:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-651
metacycM:CPD-651
IOBDBIPWYQGVMM-OQIQSJIMSA-F 		precorrin-4

kegg.compound:C06407
keggC:C06407
vmhM:pre4
vmhmetabolite:pre4
IOBDBIPWYQGVMM-VLMJWMIZSA-F
IOBDBIPWYQGVMM-VLMJWMIZSA-N 		Precorrin 4

CHEBI:57769
chebi:57769
IOBDBIPWYQGVMM-VLMJWMIZSA-F 		precorrin-4
3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate
precorrin-4 octaanion
precorrin-4(8-)

CHEBI:16430
chebi:16430
IOBDBIPWYQGVMM-VLMJWMIZSA-N 		precorrin-4
3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
3-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Precorrin 4

chebi:14869
chebi:14873
chebi:26223
chebi:8373
keggC:M_C06407
vmhM:M_pre4 		secondary/obsolete/fantasy identifier