Search MNXref
 Feedback

precorrin-6A

MNXM1496 is deprecated and here replaced by MNXM1368320
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368320 Image of MNXM1368320
referencechebi:77872
formulaC44H47N4O16
global charge-7
mol weight887.872
InChIKeySOHWQLUTRKYCGZ-YTMGQXKNSA-G
InChIInChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
SMILESC[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1 Image of MNXM1368320
SMILES (mnx)[CH3:1][C@@:40]1([CH2:13][CH2:12][C:34](=[O:55])[OH:56])[C:25]([CH2:15][C:36](=[O:59])[OH:60])=[C:39]2[C@@:44]3([CH3:5])[C@@:42]([CH3:3])([CH2:20][C:38](=[O:63])[OH:64])[C@H:23]([CH2:8][CH2:11][C:33](=[O:53])[OH:54])/[C:27](=[CH:17]/[C:30]4=[N:45][C:28](=[C:22]([CH2:7][CH2:10][C:32](=[O:51])[OH:52])[C@:41]4([CH3:2])[CH2:19][C:37](=[O:61])[OH:62])[CH2:18][C@@:43]4([CH3:4])[C:24]([CH2:14][C:35](=[O:57])[OH:58])=[C:21]([CH2:6][CH2:9][C:31](=[O:49])[OH:50])[C:26](=[N:47]4)[CH2:16][C:29]1=[N:46]2)[NH:48]3
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77872
chebi:77872
SOHWQLUTRKYCGZ-YTMGQXKNSA-G 		precorrin-6A
precorrin-6A(7-)

bigg.metabolite:copre6
biggM:copre6
DFFFCFUPOVLDTP-IICGDJHVSA-M 		Cobalt-precorrin 6

kegg.compound:C06320
keggC:C06320
SOHWQLUTRKYCGZ-YTMGQXKNSA-N 		Precorrin 6X
Precorrin 6A

metacyc.compound:CPD-675
metacycM:CPD-675
SOHWQLUTRKYCGZ-YBYDRZSWSA-F 		precorrin-6A
precorrin-6x

CHEBI:58513
chebi:58513
SOHWQLUTRKYCGZ-YTMGQXKNSA-F 		precorrin-6X(8-)
3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate

CHEBI:27513
chebi:27513
SOHWQLUTRKYCGZ-YTMGQXKNSA-N 		precorrin-6X
3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Precorrin 6A
Precorrin 6X

chebi:14875
chebi:26225
chebi:8375
biggM:M_copre6
keggC:M_C06320 		secondary/obsolete/fantasy identifier